2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide

C21H26N6O — CID 23432943

IUPAC2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide
SMILESCCCN1CCCN(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cn2)CC1
InChIInChI=1S/C21H26N6O/c1-2-9-26-10-4-11-27(13-12-26)18-8-7-15(14-23-18)21-24-17-6-3-5-16(20(22)28)19(17)25-21/h3,5-8,14H,2,4,9-13H2,1H3,(H2,22,28)(H,24,25)
InChIKeyQMVDWUQGDAZKGP-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.65
Rot. Bonds5

About 2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide

2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide (PubChem CID 23432943) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide
PubChem CID23432943
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide
SMILESCCCN1CCCN(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cn2)CC1
InChIInChI=1S/C21H26N6O/c1-2-9-26-10-4-11-27(13-12-26)18-8-7-15(14-23-18)21-24-17-6-3-5-16(20(22)28)19(17)25-21/h3,5-8,14H,2,4,9-13H2,1H3,(H2,22,28)(H,24,25)
InChIKeyQMVDWUQGDAZKGP-UHFFFAOYSA-N
XLogP2.65
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide (CID 23432943) is 2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide is CCCN1CCCN(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cn2)CC1.
What is the InChIKey of 2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is QMVDWUQGDAZKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-2-9-26-10-4-11-27(13-12-26)18-8-7-15(14-23-18)21-24-17-6-3-5-16(20(22)28)19(17)25-21/h3,5-8,14H,2,4,9-13H2,1H3,(H2,22,28)(H,24,25).
What are the key properties of 2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide?
2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 23432943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).