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

C24H33N7O — CID 23433135

IUPAC2-[6-[3-(4-ethyl-1,4-diazepan-1-yl)propyl-methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide
SMILESCCN1CCCN(CCCN(C)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cn2)CC1
InChIInChI=1S/C24H33N7O/c1-3-30-12-6-14-31(16-15-30)13-5-11-29(2)21-10-9-18(17-26-21)24-27-20-8-4-7-19(23(25)32)22(20)28-24/h4,7-10,17H,3,5-6,11-16H2,1-2H3,(H2,25,32)(H,27,28)
InChIKeySHCTUFPRNFDCAR-UHFFFAOYSA-N
MW435.58 g/mol
LogP2.58
Rot. Bonds8

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

2-[6-[3-(4-ethyl-1,4-diazepan-1-yl)propyl-methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide (PubChem CID 23433135) has the molecular formula C24H33N7O and a molecular weight of 435.58 g/mol. Its IUPAC name is 2-[6-[3-(4-ethyl-1,4-diazepan-1-yl)propyl-methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[6-[3-(4-ethyl-1,4-diazepan-1-yl)propyl-methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide
PubChem CID23433135
Molecular FormulaC24H33N7O
Molecular Weight435.58 g/mol
Exact Mass435.27
IUPAC Name2-[6-[3-(4-ethyl-1,4-diazepan-1-yl)propyl-methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide
SMILESCCN1CCCN(CCCN(C)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cn2)CC1
InChIInChI=1S/C24H33N7O/c1-3-30-12-6-14-31(16-15-30)13-5-11-29(2)21-10-9-18(17-26-21)24-27-20-8-4-7-19(23(25)32)22(20)28-24/h4,7-10,17H,3,5-6,11-16H2,1-2H3,(H2,25,32)(H,27,28)
InChIKeySHCTUFPRNFDCAR-UHFFFAOYSA-N
XLogP2.58
TPSA94.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(4-ethyl-1,4-diazepan-1-yl)propyl-methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[6-[3-(4-ethyl-1,4-diazepan-1-yl)propyl-methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide (CID 23433135) is 2-[6-[3-(4-ethyl-1,4-diazepan-1-yl)propyl-methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[6-[3-(4-ethyl-1,4-diazepan-1-yl)propyl-methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[6-[3-(4-ethyl-1,4-diazepan-1-yl)propyl-methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide is CCN1CCCN(CCCN(C)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cn2)CC1.
What is the InChIKey of 2-[6-[3-(4-ethyl-1,4-diazepan-1-yl)propyl-methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is SHCTUFPRNFDCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O/c1-3-30-12-6-14-31(16-15-30)13-5-11-29(2)21-10-9-18(17-26-21)24-27-20-8-4-7-19(23(25)32)22(20)28-24/h4,7-10,17H,3,5-6,11-16H2,1-2H3,(H2,25,32)(H,27,28).
What are the key properties of 2-[6-[3-(4-ethyl-1,4-diazepan-1-yl)propyl-methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide?
2-[6-[3-(4-ethyl-1,4-diazepan-1-yl)propyl-methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 435.58 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(4-ethyl-1,4-diazepan-1-yl)propyl-methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 23433135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).