1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole

C108H139BrN10O10 — CID 158563743

IUPAC1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole
SMILESC.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(N)c2)CC1.Cc1ccc(CBr)cc1.Cc1ccc(COc2ccc(-c3nc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4[nH]3)cc2)cc1.Cc1ccc(COc2ccc(-c3nc4ccc(C5CCNCC5)cc4[nH]3)cc2)cc1.Cc1ccc(COc2ccc(C=O)cc2)cc1.O=Cc1ccc(O)cc1
InChIInChI=1S/C31H35N3O3.C26H27N3O.C15H24N4O2.C15H14O2.C8H9Br.C7H6O2.6CH4/c1-21-5-7-22(8-6-21)20-36-26-12-9-24(10-13-26)29-32-27-14-11-25(19-28(27)33-29)23-15-17-34(18-16-23)30(35)37-31(2,3)4;1-18-2-4-19(5-3-18)17-30-23-9-6-21(7-10-23)26-28-24-11-8-22(16-25(24)29-26)20-12-14-27-15-13-20;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)13(17)18-9-11;1-12-2-4-14(5-3-12)11-17-15-8-6-13(10-16)7-9-15;1-7-2-4-8(6-9)5-3-7;8-5-6-1-3-7(9)4-2-6;;;;;;/h5-14,19,23H,15-18,20H2,1-4H3,(H,32,33);2-11,16,20,27H,12-15,17H2,1H3,(H,28,29);8-10H,4-7,16H2,1-3H3,(H2,17,18);2-10H,11H2,1H3;2-5H,6H2,1H3;1-5,9H;6*1H4
InChIKeyHRFBYDOIQIJJIN-UHFFFAOYSA-N
MW1817.26 g/mol
LogP26.47
Rot. Bonds17

About 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole

1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole (PubChem CID 158563743) has the molecular formula C108H139BrN10O10 and a molecular weight of 1817.26 g/mol. Its IUPAC name is 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole.

Molecular Properties

Compound Name1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole
PubChem CID158563743
Molecular FormulaC108H139BrN10O10
Molecular Weight1817.26 g/mol
Exact Mass1814.99
IUPAC Name1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole
SMILESC.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(N)c2)CC1.Cc1ccc(CBr)cc1.Cc1ccc(COc2ccc(-c3nc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4[nH]3)cc2)cc1.Cc1ccc(COc2ccc(-c3nc4ccc(C5CCNCC5)cc4[nH]3)cc2)cc1.Cc1ccc(COc2ccc(C=O)cc2)cc1.O=Cc1ccc(O)cc1
InChIInChI=1S/C31H35N3O3.C26H27N3O.C15H24N4O2.C15H14O2.C8H9Br.C7H6O2.6CH4/c1-21-5-7-22(8-6-21)20-36-26-12-9-24(10-13-26)29-32-27-14-11-25(19-28(27)33-29)23-15-17-34(18-16-23)30(35)37-31(2,3)4;1-18-2-4-19(5-3-18)17-30-23-9-6-21(7-10-23)26-28-24-11-8-22(16-25(24)29-26)20-12-14-27-15-13-20;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)13(17)18-9-11;1-12-2-4-14(5-3-12)11-17-15-8-6-13(10-16)7-9-15;1-7-2-4-8(6-9)5-3-7;8-5-6-1-3-7(9)4-2-6;;;;;;/h5-14,19,23H,15-18,20H2,1-4H3,(H,32,33);2-11,16,20,27H,12-15,17H2,1H3,(H,28,29);8-10H,4-7,16H2,1-3H3,(H2,17,18);2-10H,11H2,1H3;2-5H,6H2,1H3;1-5,9H;6*1H4
InChIKeyHRFBYDOIQIJJIN-UHFFFAOYSA-N
XLogP26.47
TPSA275.46 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001817.26
LogP ≤ 526.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole with MolForge

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Related Compounds

tetracesium;1H-benzimidazol-2-yl-[4-[[3-(4-hydroxy-4-methylcyclohexyl)-2-pyridinyl]oxy]phenyl]methanone;bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);1H-benzimidazol-2-yl-[4-[[3-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2-pyridinyl]oxy]phenyl]methanone;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol;4-(2-fluoro-3-pyridinyl)-1-(trifluoromethyl)cyclohexan-1-ol;hydride;oxido formate
CID 158661985
1-(bromomethyl)-2,3-difluoro-4-(trifluoromethyl)benzene;tert-butyl 2-[[2,5-difluoro-4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tert-butyl 2-[[4-[6-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[(6-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 160009183
tetracesium;bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1H-benzimidazol-2-yl-[4-[[3-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2-pyridinyl]oxy]phenyl]methanone);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;bis(4-(2-fluoro-3-pyridinyl)-1-(trifluoromethyl)cyclohexan-1-ol);hydride;methane;oxido formate
CID 160133910
[1-[2-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174182298
dicesium;1H-benzimidazol-2-yl-[4-[[3-(4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol;hydride;oxido formate
CID 157414398
3-bromo-4-phenylmethoxybenzaldehyde;2-(3-bromo-4-phenylmethoxyphenyl)-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;methane
CID 157451753
dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(1-oxaspiro[3.5]nonan-7-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(1-oxaspiro[3.5]nonan-7-yl)pyridine;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate
CID 157637820
tetracesium;1H-benzimidazol-2-yl-[4-[[3-[(4S)-4-ethyl-4-hydroxycyclohexen-1-yl]-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone;bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;methane;oxido formate
CID 157733329
2-Bromo-1-(4-hydroxyphenyl)ethanone;bis(carbon dioxide);ethyl 4-aminobenzoate;4-[3-(4-ethylanilino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenol;3-(4-ethylphenyl)-1-(4-hydroxyphenyl)propan-1-one;4-[[2-(4-hydroxyphenyl)-8-methylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid;methane;3-methylpyridin-2-amine
CID 157752148
1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;3-bromo-2-fluoropyridine;tert-butyl 3-(2-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-iodopyrrolidine-1-carboxylate;1-[3-(2-fluoro-3-pyridinyl)pyrrolidin-1-yl]ethanone
CID 157785363
1-[2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 157836343
tert-butyl 4-(5,6-diamino-2-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;methane;4-(phenoxymethyl)benzaldehyde
CID 157848999

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole?
The IUPAC name of 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole (CID 158563743) is 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole.
What is the SMILES notation for 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole?
The canonical SMILES for 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole is C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(N)c2)CC1.Cc1ccc(CBr)cc1.Cc1ccc(COc2ccc(-c3nc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4[nH]3)cc2)cc1.Cc1ccc(COc2ccc(-c3nc4ccc(C5CCNCC5)cc4[nH]3)cc2)cc1.Cc1ccc(COc2ccc(C=O)cc2)cc1.O=Cc1ccc(O)cc1.
What is the InChIKey of 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole?
The InChIKey is HRFBYDOIQIJJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3.C26H27N3O.C15H24N4O2.C15H14O2.C8H9Br.C7H6O2.6CH4/c1-21-5-7-22(8-6-21)20-36-26-12-9-24(10-13-26)29-32-27-14-11-25(19-28(27)33-29)23-15-17-34(18-16-23)30(35)37-31(2,3)4;1-18-2-4-19(5-3-18)17-30-23-9-6-21(7-10-23)26-28-24-11-8-22(16-25(24)29-26)20-12-14-27-15-13-20;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)13(17)18-9-11;1-12-2-4-14(5-3-12)11-17-15-8-6-13(10-16)7-9-15;1-7-2-4-8(6-9)5-3-7;8-5-6-1-3-7(9)4-2-6;;;;;;/h5-14,19,23H,15-18,20H2,1-4H3,(H,32,33);2-11,16,20,27H,12-15,17H2,1H3,(H,28,29);8-10H,4-7,16H2,1-3H3,(H2,17,18);2-10H,11H2,1H3;2-5H,6H2,1H3;1-5,9H;6*1H4.
What are the key properties of 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole?
1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole has a molecular weight of 1817.26 g/mol, XLogP of 26.47, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-benzimidazole is sourced from PubChem (CID 158563743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).