N-ethyl-1-[(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl]-2-methylbenzimidazole-5-carboxamide

C24H36N4O2 — CID 166449492

IUPACN-ethyl-1-[(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl]-2-methylbenzimidazole-5-carboxamide
SMILESCCNC(=O)c1ccc2c(c1)nc(C)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C
InChIInChI=1S/C24H36N4O2/c1-4-25-23(29)19-8-9-22-20(14-19)26-18(3)28(22)21-10-13-27(15-17(21)2)16-24(30)11-6-5-7-12-24/h8-9,14,17,21,30H,4-7,10-13,15-16H2,1-3H3,(H,25,29)/t17-,21-/m0/s1
InChIKeyWGCGFOZDARLLJO-UWJYYQICSA-N
MW412.58 g/mol
LogP3.67
Rot. Bonds5

About N-ethyl-1-[(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl]-2-methylbenzimidazole-5-carboxamide

N-ethyl-1-[(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl]-2-methylbenzimidazole-5-carboxamide (PubChem CID 166449492) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-ethyl-1-[(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl]-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl]-2-methylbenzimidazole-5-carboxamide
PubChem CID166449492
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC NameN-ethyl-1-[(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl]-2-methylbenzimidazole-5-carboxamide
SMILESCCNC(=O)c1ccc2c(c1)nc(C)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C
InChIInChI=1S/C24H36N4O2/c1-4-25-23(29)19-8-9-22-20(14-19)26-18(3)28(22)21-10-13-27(15-17(21)2)16-24(30)11-6-5-7-12-24/h8-9,14,17,21,30H,4-7,10-13,15-16H2,1-3H3,(H,25,29)/t17-,21-/m0/s1
InChIKeyWGCGFOZDARLLJO-UWJYYQICSA-N
XLogP3.67
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl]-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-ethyl-1-[(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl]-2-methylbenzimidazole-5-carboxamide (CID 166449492) is N-ethyl-1-[(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl]-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-ethyl-1-[(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl]-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-ethyl-1-[(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl]-2-methylbenzimidazole-5-carboxamide is CCNC(=O)c1ccc2c(c1)nc(C)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C.
What is the InChIKey of N-ethyl-1-[(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl]-2-methylbenzimidazole-5-carboxamide?
The InChIKey is WGCGFOZDARLLJO-UWJYYQICSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-4-25-23(29)19-8-9-22-20(14-19)26-18(3)28(22)21-10-13-27(15-17(21)2)16-24(30)11-6-5-7-12-24/h8-9,14,17,21,30H,4-7,10-13,15-16H2,1-3H3,(H,25,29)/t17-,21-/m0/s1.
What are the key properties of N-ethyl-1-[(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl]-2-methylbenzimidazole-5-carboxamide?
N-ethyl-1-[(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl]-2-methylbenzimidazole-5-carboxamide has a molecular weight of 412.58 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl]-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 166449492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).