2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride

C96H157BrClFIN11O17 — CID 158393787

IUPAC2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride
SMILESC.C.C.CI.CO.COc1cc(F)ccc1[N+](=O)[O-].COc1cc(OCCCN2CCC[C@H](C)C2)ccc1-n1c(C)nc2ccc(C)cc2c1=O.COc1cc(OCCCN2CCC[C@H](C)C2)ccc1N.COc1cc(OCCCN2CCC[C@H](C)C2)ccc1[N+](=O)[O-].C[C@H]1CCCN(CCCO)C1.C[C@H]1CCCNC1.Cc1ccc(N)c(C(=O)O)c1.Cl.OCCCBr
InChIInChI=1S/C26H33N3O3.C16H24N2O4.C16H26N2O2.C9H19NO.C8H9NO2.C7H6FNO3.C6H13N.C3H7BrO.CH3I.CH4O.3CH4.ClH/c1-18-8-10-23-22(15-18)26(30)29(20(3)27-23)24-11-9-21(16-25(24)31-4)32-14-6-13-28-12-5-7-19(2)17-28;1-13-5-3-8-17(12-13)9-4-10-22-14-6-7-15(18(19)20)16(11-14)21-2;1-13-5-3-8-18(12-13)9-4-10-20-14-6-7-15(17)16(11-14)19-2;1-9-4-2-5-10(8-9)6-3-7-11;1-5-2-3-7(9)6(4-5)8(10)11;1-12-7-4-5(8)2-3-6(7)9(10)11;1-6-3-2-4-7-5-6;4-2-1-3-5;2*1-2;;;;/h8-11,15-16,19H,5-7,12-14,17H2,1-4H3;6-7,11,13H,3-5,8-10,12H2,1-2H3;6-7,11,13H,3-5,8-10,12,17H2,1-2H3;9,11H,2-8H2,1H3;2-4H,9H2,1H3,(H,10,11);2-4H,1H3;6-7H,2-5H2,1H3;5H,1-3H2;1H3;2H,1H3;3*1H4;1H/t19-;2*13-;9-;;;6-;;;;;;;/m0000..0......./s1
InChIKeyKIEMKYFNWBUAKZ-JBERXWGMSA-N
MW1998.63 g/mol
LogP19.27
Rot. Bonds28

About 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride

2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride (PubChem CID 158393787) has the molecular formula C96H157BrClFIN11O17 and a molecular weight of 1998.63 g/mol. Its IUPAC name is 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride
PubChem CID158393787
Molecular FormulaC96H157BrClFIN11O17
Molecular Weight1998.63 g/mol
Exact Mass1995.97
IUPAC Name2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride
SMILESC.C.C.CI.CO.COc1cc(F)ccc1[N+](=O)[O-].COc1cc(OCCCN2CCC[C@H](C)C2)ccc1-n1c(C)nc2ccc(C)cc2c1=O.COc1cc(OCCCN2CCC[C@H](C)C2)ccc1N.COc1cc(OCCCN2CCC[C@H](C)C2)ccc1[N+](=O)[O-].C[C@H]1CCCN(CCCO)C1.C[C@H]1CCCNC1.Cc1ccc(N)c(C(=O)O)c1.Cl.OCCCBr
InChIInChI=1S/C26H33N3O3.C16H24N2O4.C16H26N2O2.C9H19NO.C8H9NO2.C7H6FNO3.C6H13N.C3H7BrO.CH3I.CH4O.3CH4.ClH/c1-18-8-10-23-22(15-18)26(30)29(20(3)27-23)24-11-9-21(16-25(24)31-4)32-14-6-13-28-12-5-7-19(2)17-28;1-13-5-3-8-17(12-13)9-4-10-22-14-6-7-15(18(19)20)16(11-14)21-2;1-13-5-3-8-18(12-13)9-4-10-20-14-6-7-15(17)16(11-14)19-2;1-9-4-2-5-10(8-9)6-3-7-11;1-5-2-3-7(9)6(4-5)8(10)11;1-12-7-4-5(8)2-3-6(7)9(10)11;1-6-3-2-4-7-5-6;4-2-1-3-5;2*1-2;;;;/h8-11,15-16,19H,5-7,12-14,17H2,1-4H3;6-7,11,13H,3-5,8-10,12H2,1-2H3;6-7,11,13H,3-5,8-10,12,17H2,1-2H3;9,11H,2-8H2,1H3;2-4H,9H2,1H3,(H,10,11);2-4H,1H3;6-7H,2-5H2,1H3;5H,1-3H2;1H3;2H,1H3;3*1H4;1H/t19-;2*13-;9-;;;6-;;;;;;;/m0000..0......./s1
InChIKeyKIEMKYFNWBUAKZ-JBERXWGMSA-N
XLogP19.27
TPSA360.80 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001998.63
LogP ≤ 519.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride with MolForge

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Related Compounds

2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;ethane;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanol;3-[2-methoxy-4-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]phenyl]-2,6-dimethylquinazolin-4-one;2-methoxy-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]aniline;(2R)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-2-methylpyrrolidine;(2R)-2-methylpyrrolidine;3-[(2R)-2-methylpyrrolidin-1-yl]propan-1-ol
CID 159088574
3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one
CID 157234450
1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpyrrolidine
CID 146453469
3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine
CID 2935046
ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate
CID 86600244
2-amino-5-(pentafluoro-λ6-sulfanyl)benzoic acid;[3-(dichloromethyl)-4-nitrophenyl]-pentafluoro-λ6-sulfane;iron;2-methyl-6-(pentafluoro-λ6-sulfanyl)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;2-nitro-5-(pentafluoro-λ6-sulfanyl)benzoic acid;pentafluoro-(4-nitrophenyl)-λ6-sulfane;4-(3-pyrrolidin-1-ylpropoxy)aniline;hydroiodide
CID 167702696
2-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-3-methylquinazolin-4-one
CID 11524620
2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate
CID 159329220
ethyl 3-[2-(1-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate
CID 23151352
2,6-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11509385
3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[4,3-d]pyrimidin-4-one
CID 87677054
(3R)-3-methyl-1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine
CID 893227

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride?
The IUPAC name of 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride (CID 158393787) is 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride.
What is the SMILES notation for 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride?
The canonical SMILES for 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride is C.C.C.CI.CO.COc1cc(F)ccc1[N+](=O)[O-].COc1cc(OCCCN2CCC[C@H](C)C2)ccc1-n1c(C)nc2ccc(C)cc2c1=O.COc1cc(OCCCN2CCC[C@H](C)C2)ccc1N.COc1cc(OCCCN2CCC[C@H](C)C2)ccc1[N+](=O)[O-].C[C@H]1CCCN(CCCO)C1.C[C@H]1CCCNC1.Cc1ccc(N)c(C(=O)O)c1.Cl.OCCCBr.
What is the InChIKey of 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride?
The InChIKey is KIEMKYFNWBUAKZ-JBERXWGMSA-N. The full InChI is InChI=1S/C26H33N3O3.C16H24N2O4.C16H26N2O2.C9H19NO.C8H9NO2.C7H6FNO3.C6H13N.C3H7BrO.CH3I.CH4O.3CH4.ClH/c1-18-8-10-23-22(15-18)26(30)29(20(3)27-23)24-11-9-21(16-25(24)31-4)32-14-6-13-28-12-5-7-19(2)17-28;1-13-5-3-8-17(12-13)9-4-10-22-14-6-7-15(18(19)20)16(11-14)21-2;1-13-5-3-8-18(12-13)9-4-10-20-14-6-7-15(17)16(11-14)19-2;1-9-4-2-5-10(8-9)6-3-7-11;1-5-2-3-7(9)6(4-5)8(10)11;1-12-7-4-5(8)2-3-6(7)9(10)11;1-6-3-2-4-7-5-6;4-2-1-3-5;2*1-2;;;;/h8-11,15-16,19H,5-7,12-14,17H2,1-4H3;6-7,11,13H,3-5,8-10,12H2,1-2H3;6-7,11,13H,3-5,8-10,12,17H2,1-2H3;9,11H,2-8H2,1H3;2-4H,9H2,1H3,(H,10,11);2-4H,1H3;6-7H,2-5H2,1H3;5H,1-3H2;1H3;2H,1H3;3*1H4;1H/t19-;2*13-;9-;;;6-;;;;;;;/m0000..0......./s1.
What are the key properties of 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride?
2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride has a molecular weight of 1998.63 g/mol, XLogP of 19.27, 28 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methylbenzoic acid;3-bromopropan-1-ol;4-fluoro-2-methoxy-1-nitrobenzene;iodomethane;methane;methanol;2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]aniline;3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one;(3S)-1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpiperidine;(3S)-3-methylpiperidine;3-[(3S)-3-methylpiperidin-1-yl]propan-1-ol;hydrochloride is sourced from PubChem (CID 158393787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).