2-(1,4-diazepan-1-yl)-1-methylbenzimidazole-4-carboxamide

C14H19N5O — CID 18428086

IUPAC2-(1,4-diazepan-1-yl)-1-methylbenzimidazole-4-carboxamide
SMILESCn1c(N2CCCNCC2)nc2c(C(N)=O)cccc21
InChIInChI=1S/C14H19N5O/c1-18-11-5-2-4-10(13(15)20)12(11)17-14(18)19-8-3-6-16-7-9-19/h2,4-5,16H,3,6-9H2,1H3,(H2,15,20)
InChIKeyBWZWKZMLGVKKTD-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.47
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole-4-carboxamide

2-(1,4-diazepan-1-yl)-1-methylbenzimidazole-4-carboxamide (PubChem CID 18428086) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-methylbenzimidazole-4-carboxamide
PubChem CID18428086
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name2-(1,4-diazepan-1-yl)-1-methylbenzimidazole-4-carboxamide
SMILESCn1c(N2CCCNCC2)nc2c(C(N)=O)cccc21
InChIInChI=1S/C14H19N5O/c1-18-11-5-2-4-10(13(15)20)12(11)17-14(18)19-8-3-6-16-7-9-19/h2,4-5,16H,3,6-9H2,1H3,(H2,15,20)
InChIKeyBWZWKZMLGVKKTD-UHFFFAOYSA-N
XLogP0.47
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.47
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-methylbenzimidazole-4-carboxamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole-4-carboxamide (CID 18428086) is 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole-4-carboxamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole-4-carboxamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole-4-carboxamide is Cn1c(N2CCCNCC2)nc2c(C(N)=O)cccc21.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole-4-carboxamide?
The InChIKey is BWZWKZMLGVKKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-18-11-5-2-4-10(13(15)20)12(11)17-14(18)19-8-3-6-16-7-9-19/h2,4-5,16H,3,6-9H2,1H3,(H2,15,20).
What are the key properties of 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole-4-carboxamide?
2-(1,4-diazepan-1-yl)-1-methylbenzimidazole-4-carboxamide has a molecular weight of 273.34 g/mol, XLogP of 0.47, 2 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-methylbenzimidazole-4-carboxamide is sourced from PubChem (CID 18428086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).