4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C28H36N8O — CID 44561557

IUPAC4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCn1c(N(Cc2ccc(C(=O)NCc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)nc2ccccc21
InChIInChI=1S/C28H36N8O/c1-28(2,3)21-13-15-22(16-14-21)36(27-30-23-7-5-6-8-24(23)35(27)4)18-19-9-11-20(12-10-19)26(37)29-17-25-31-33-34-32-25/h5-12,21-22H,13-18H2,1-4H3,(H,29,37)(H,31,32,33,34)
InChIKeyWOCOPPOJDSBENE-UHFFFAOYSA-N
MW500.65 g/mol
LogP4.63
Rot. Bonds7

About 4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 44561557) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID44561557
Molecular FormulaC28H36N8O
Molecular Weight500.65 g/mol
Exact Mass500.30
IUPAC Name4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCn1c(N(Cc2ccc(C(=O)NCc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)nc2ccccc21
InChIInChI=1S/C28H36N8O/c1-28(2,3)21-13-15-22(16-14-21)36(27-30-23-7-5-6-8-24(23)35(27)4)18-19-9-11-20(12-10-19)26(37)29-17-25-31-33-34-32-25/h5-12,21-22H,13-18H2,1-4H3,(H,29,37)(H,31,32,33,34)
InChIKeyWOCOPPOJDSBENE-UHFFFAOYSA-N
XLogP4.63
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzamide
CID 10273657
Benzenecarboximidamide, 4-(((1-methyl-5-(1-(1-pyrrolidinylcarbonyl)cyclopropyl)-1H-benzimidazol-2-yl)methyl)amino)-
CID 9953722
(3S,4S)-3-N-hydroxy-4-N-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}pyrrolidine-3,4-dicarboxamide
CID 10135184
(3S,4S)-3-N-hydroxy-1-(prop-2-yn-1-yl)-4-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)pyrrolidine-3,4-dicarboxamide
CID 10139402
(3S,4S)-3-N-{4-[(2-tert-butyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}-4-N-hydroxy-1-(prop-2-yn-1-yl)pyrrolidine-3,4-dicarboxamide
CID 10277073
(3S,4S)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)pyrrolidine-3,4-dicarboxamide
CID 10295733
5-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
CID 10390188
(S)-1,3''-bipyrrolidin-1''-yl(4-((2-methyl-1H-benzo[d]imidazol-1-yl)methyl)phenyl)methanone
CID 25031073
1'-[[5-(Aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 71571142
4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide
CID 134277633
2-([1,1'-Biphenyl]-4-yl)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-N-methyl-1H-benzo[d]imidazole-6-carboxamide
CID 74767926
5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
CID 10004489

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 44561557) is 4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is Cn1c(N(Cc2ccc(C(=O)NCc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)nc2ccccc21.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is WOCOPPOJDSBENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O/c1-28(2,3)21-13-15-22(16-14-21)36(27-30-23-7-5-6-8-24(23)35(27)4)18-19-9-11-20(12-10-19)26(37)29-17-25-31-33-34-32-25/h5-12,21-22H,13-18H2,1-4H3,(H,29,37)(H,31,32,33,34).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 500.65 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 44561557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).