tert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide

C59H78N10O6 — CID 167589454

IUPACtert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3n2C2CCC(CO)CC2)c1.Cc1cccc(C(=O)Nc2nc3cc(CN4CCNCC4)ccc3n2C2CCC(CO)CC2)c1
InChIInChI=1S/C32H43N5O4.C27H35N5O2/c1-22-6-5-7-25(18-22)29(39)34-30-33-27-19-24(10-13-28(27)37(30)26-11-8-23(21-38)9-12-26)20-35-14-16-36(17-15-35)31(40)41-32(2,3)4;1-19-3-2-4-22(15-19)26(34)30-27-29-24-16-21(17-31-13-11-28-12-14-31)7-10-25(24)32(27)23-8-5-20(18-33)6-9-23/h5-7,10,13,18-19,23,26,38H,8-9,11-12,14-17,20-21H2,1-4H3,(H,33,34,39);2-4,7,10,15-16,20,23,28,33H,5-6,8-9,11-14,17-18H2,1H3,(H,29,30,34)
InChIKeyIFWFYBRHQGYNCP-UHFFFAOYSA-N
MW1023.34 g/mol
LogP9.10
Rot. Bonds12

About tert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide

tert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide (PubChem CID 167589454) has the molecular formula C59H78N10O6 and a molecular weight of 1023.34 g/mol. Its IUPAC name is tert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound Nametert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide
PubChem CID167589454
Molecular FormulaC59H78N10O6
Molecular Weight1023.34 g/mol
Exact Mass1022.61
IUPAC Nametert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3n2C2CCC(CO)CC2)c1.Cc1cccc(C(=O)Nc2nc3cc(CN4CCNCC4)ccc3n2C2CCC(CO)CC2)c1
InChIInChI=1S/C32H43N5O4.C27H35N5O2/c1-22-6-5-7-25(18-22)29(39)34-30-33-27-19-24(10-13-28(27)37(30)26-11-8-23(21-38)9-12-26)20-35-14-16-36(17-15-35)31(40)41-32(2,3)4;1-19-3-2-4-22(15-19)26(34)30-27-29-24-16-21(17-31-13-11-28-12-14-31)7-10-25(24)32(27)23-8-5-20(18-33)6-9-23/h5-7,10,13,18-19,23,26,38H,8-9,11-12,14-17,20-21H2,1-4H3,(H,33,34,39);2-4,7,10,15-16,20,23,28,33H,5-6,8-9,11-14,17-18H2,1H3,(H,29,30,34)
InChIKeyIFWFYBRHQGYNCP-UHFFFAOYSA-N
XLogP9.10
TPSA182.35 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.34
LogP ≤ 59.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide with MolForge

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Related Compounds

3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride
CID 159726415
ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 138657003
3-N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzene-1,3-dicarboxamide
CID 164600976
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
N-[5-[[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 166112499
tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 161306474
N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 138620549
N-[5-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 166646240
tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate
CID 90045488
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
CID 159200744
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide?
The IUPAC name of tert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide (CID 167589454) is tert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for tert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide?
The canonical SMILES for tert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3n2C2CCC(CO)CC2)c1.Cc1cccc(C(=O)Nc2nc3cc(CN4CCNCC4)ccc3n2C2CCC(CO)CC2)c1.
What is the InChIKey of tert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide?
The InChIKey is IFWFYBRHQGYNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O4.C27H35N5O2/c1-22-6-5-7-25(18-22)29(39)34-30-33-27-19-24(10-13-28(27)37(30)26-11-8-23(21-38)9-12-26)20-35-14-16-36(17-15-35)31(40)41-32(2,3)4;1-19-3-2-4-22(15-19)26(34)30-27-29-24-16-21(17-31-13-11-28-12-14-31)7-10-25(24)32(27)23-8-5-20(18-33)6-9-23/h5-7,10,13,18-19,23,26,38H,8-9,11-12,14-17,20-21H2,1-4H3,(H,33,34,39);2-4,7,10,15-16,20,23,28,33H,5-6,8-9,11-14,17-18H2,1H3,(H,29,30,34).
What are the key properties of tert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide?
tert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide has a molecular weight of 1023.34 g/mol, XLogP of 9.10, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 167589454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).