2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide

C16H23N5O — CID 18428034

IUPAC2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide
SMILESCC(C)n1c(N2CCCNCC2)nc2c(C(N)=O)cccc21
InChIInChI=1S/C16H23N5O/c1-11(2)21-13-6-3-5-12(15(17)22)14(13)19-16(21)20-9-4-7-18-8-10-20/h3,5-6,11,18H,4,7-10H2,1-2H3,(H2,17,22)
InChIKeyYOCJALLEHNRUMW-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.52
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide

2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide (PubChem CID 18428034) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide
PubChem CID18428034
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide
SMILESCC(C)n1c(N2CCCNCC2)nc2c(C(N)=O)cccc21
InChIInChI=1S/C16H23N5O/c1-11(2)21-13-6-3-5-12(15(17)22)14(13)19-16(21)20-9-4-7-18-8-10-20/h3,5-6,11,18H,4,7-10H2,1-2H3,(H2,17,22)
InChIKeyYOCJALLEHNRUMW-UHFFFAOYSA-N
XLogP1.52
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide (CID 18428034) is 2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide is CC(C)n1c(N2CCCNCC2)nc2c(C(N)=O)cccc21.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide?
The InChIKey is YOCJALLEHNRUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-11(2)21-13-6-3-5-12(15(17)22)14(13)19-16(21)20-9-4-7-18-8-10-20/h3,5-6,11,18H,4,7-10H2,1-2H3,(H2,17,22).
What are the key properties of 2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide?
2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide is sourced from PubChem (CID 18428034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).