1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide

C20H30N4O2 — CID 58355668

IUPAC1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide
SMILESCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21
InChIInChI=1S/C20H30N4O2/c1-4-23-18-8-6-5-7-17(18)22-19(23)20(26)24(12-14(2)3)16-9-15(13-25)10-21-11-16/h5-8,14-16,21,25H,4,9-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyIKNCOGQNONQASB-CVEARBPZSA-N
MW358.49 g/mol
LogP2.12
Rot. Bonds6

About 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide

1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide (PubChem CID 58355668) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide
PubChem CID58355668
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide
SMILESCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21
InChIInChI=1S/C20H30N4O2/c1-4-23-18-8-6-5-7-17(18)22-19(23)20(26)24(12-14(2)3)16-9-15(13-25)10-21-11-16/h5-8,14-16,21,25H,4,9-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyIKNCOGQNONQASB-CVEARBPZSA-N
XLogP2.12
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The IUPAC name of 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide (CID 58355668) is 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The canonical SMILES for 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide is CCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21.
What is the InChIKey of 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The InChIKey is IKNCOGQNONQASB-CVEARBPZSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-4-23-18-8-6-5-7-17(18)22-19(23)20(26)24(12-14(2)3)16-9-15(13-25)10-21-11-16/h5-8,14-16,21,25H,4,9-13H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide?
1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide has a molecular weight of 358.49 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide is sourced from PubChem (CID 58355668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).