ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate

C29H36N4O3 — CID 56653076

IUPACethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2c(NC(=O)c3ccccc3)nc3ccc(CN4CCCCC4)cc32)CC1
InChIInChI=1S/C29H36N4O3/c1-2-36-28(35)23-12-14-24(15-13-23)33-26-19-21(20-32-17-7-4-8-18-32)11-16-25(26)30-29(33)31-27(34)22-9-5-3-6-10-22/h3,5-6,9-11,16,19,23-24H,2,4,7-8,12-15,17-18,20H2,1H3,(H,30,31,34)
InChIKeyRWKNRLGOICGALE-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.57
Rot. Bonds7

About ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate

ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 56653076) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate
PubChem CID56653076
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Nameethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2c(NC(=O)c3ccccc3)nc3ccc(CN4CCCCC4)cc32)CC1
InChIInChI=1S/C29H36N4O3/c1-2-36-28(35)23-12-14-24(15-13-23)33-26-19-21(20-32-17-7-4-8-18-32)11-16-25(26)30-29(33)31-27(34)22-9-5-3-6-10-22/h3,5-6,9-11,16,19,23-24H,2,4,7-8,12-15,17-18,20H2,1H3,(H,30,31,34)
InChIKeyRWKNRLGOICGALE-UHFFFAOYSA-N
XLogP5.57
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

Dabigatran Etexilate
CID 135565674
Tsr-011
CID 57345941
ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate
CID 9578572
ethyl 3-(2-((4-(N-(hexyloxycarbonyl)carbamimidoyl)phenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
CID 6445226
Dabigatran Ethyl Ester
CID 446804
Brd4770
CID 72193870
ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 213023
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 10142476
N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide
CID 10278151
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate (CID 56653076) is ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2c(NC(=O)c3ccccc3)nc3ccc(CN4CCCCC4)cc32)CC1.
What is the InChIKey of ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is RWKNRLGOICGALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-2-36-28(35)23-12-14-24(15-13-23)33-26-19-21(20-32-17-7-4-8-18-32)11-16-25(26)30-29(33)31-27(34)22-9-5-3-6-10-22/h3,5-6,9-11,16,19,23-24H,2,4,7-8,12-15,17-18,20H2,1H3,(H,30,31,34).
What are the key properties of ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 56653076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).