2-(3-hydroxypiperidin-1-yl)-N-methyl-1-propyl-N-(1-propylazepan-4-yl)benzimidazole-5-carboxamide

C26H41N5O2 — CID 23629722

IUPAC2-(3-hydroxypiperidin-1-yl)-N-methyl-1-propyl-N-(1-propylazepan-4-yl)benzimidazole-5-carboxamide
SMILESCCCN1CCCC(N(C)C(=O)c2ccc3c(c2)nc(N2CCCC(O)C2)n3CCC)CC1
InChIInChI=1S/C26H41N5O2/c1-4-13-29-15-6-8-21(12-17-29)28(3)25(33)20-10-11-24-23(18-20)27-26(31(24)14-5-2)30-16-7-9-22(32)19-30/h10-11,18,21-22,32H,4-9,12-17,19H2,1-3H3
InChIKeyMHFHYEXPVRUGSJ-UHFFFAOYSA-N
MW455.65 g/mol
LogP3.74
Rot. Bonds7

About 2-(3-hydroxypiperidin-1-yl)-N-methyl-1-propyl-N-(1-propylazepan-4-yl)benzimidazole-5-carboxamide

2-(3-hydroxypiperidin-1-yl)-N-methyl-1-propyl-N-(1-propylazepan-4-yl)benzimidazole-5-carboxamide (PubChem CID 23629722) has the molecular formula C26H41N5O2 and a molecular weight of 455.65 g/mol. Its IUPAC name is 2-(3-hydroxypiperidin-1-yl)-N-methyl-1-propyl-N-(1-propylazepan-4-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(3-hydroxypiperidin-1-yl)-N-methyl-1-propyl-N-(1-propylazepan-4-yl)benzimidazole-5-carboxamide
PubChem CID23629722
Molecular FormulaC26H41N5O2
Molecular Weight455.65 g/mol
Exact Mass455.33
IUPAC Name2-(3-hydroxypiperidin-1-yl)-N-methyl-1-propyl-N-(1-propylazepan-4-yl)benzimidazole-5-carboxamide
SMILESCCCN1CCCC(N(C)C(=O)c2ccc3c(c2)nc(N2CCCC(O)C2)n3CCC)CC1
InChIInChI=1S/C26H41N5O2/c1-4-13-29-15-6-8-21(12-17-29)28(3)25(33)20-10-11-24-23(18-20)27-26(31(24)14-5-2)30-16-7-9-22(32)19-30/h10-11,18,21-22,32H,4-9,12-17,19H2,1-3H3
InChIKeyMHFHYEXPVRUGSJ-UHFFFAOYSA-N
XLogP3.74
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypiperidin-1-yl)-N-methyl-1-propyl-N-(1-propylazepan-4-yl)benzimidazole-5-carboxamide?
The IUPAC name of 2-(3-hydroxypiperidin-1-yl)-N-methyl-1-propyl-N-(1-propylazepan-4-yl)benzimidazole-5-carboxamide (CID 23629722) is 2-(3-hydroxypiperidin-1-yl)-N-methyl-1-propyl-N-(1-propylazepan-4-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(3-hydroxypiperidin-1-yl)-N-methyl-1-propyl-N-(1-propylazepan-4-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-(3-hydroxypiperidin-1-yl)-N-methyl-1-propyl-N-(1-propylazepan-4-yl)benzimidazole-5-carboxamide is CCCN1CCCC(N(C)C(=O)c2ccc3c(c2)nc(N2CCCC(O)C2)n3CCC)CC1.
What is the InChIKey of 2-(3-hydroxypiperidin-1-yl)-N-methyl-1-propyl-N-(1-propylazepan-4-yl)benzimidazole-5-carboxamide?
The InChIKey is MHFHYEXPVRUGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O2/c1-4-13-29-15-6-8-21(12-17-29)28(3)25(33)20-10-11-24-23(18-20)27-26(31(24)14-5-2)30-16-7-9-22(32)19-30/h10-11,18,21-22,32H,4-9,12-17,19H2,1-3H3.
What are the key properties of 2-(3-hydroxypiperidin-1-yl)-N-methyl-1-propyl-N-(1-propylazepan-4-yl)benzimidazole-5-carboxamide?
2-(3-hydroxypiperidin-1-yl)-N-methyl-1-propyl-N-(1-propylazepan-4-yl)benzimidazole-5-carboxamide has a molecular weight of 455.65 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypiperidin-1-yl)-N-methyl-1-propyl-N-(1-propylazepan-4-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 23629722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).