1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one

C21H26N4O2 — CID 24653759

IUPAC1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one
SMILESCn1cccc1C1CCCCCN1C(=O)Cn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C21H26N4O2/c1-22-13-8-12-16(22)18-10-4-3-7-14-24(18)20(26)15-25-19-11-6-5-9-17(19)23(2)21(25)27/h5-6,8-9,11-13,18H,3-4,7,10,14-15H2,1-2H3
InChIKeyLAAVIGFAXWXVEJ-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.82
Rot. Bonds3

About 1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one

1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one (PubChem CID 24653759) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one
PubChem CID24653759
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one
SMILESCn1cccc1C1CCCCCN1C(=O)Cn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C21H26N4O2/c1-22-13-8-12-16(22)18-10-4-3-7-14-24(18)20(26)15-25-19-11-6-5-9-17(19)23(2)21(25)27/h5-6,8-9,11-13,18H,3-4,7,10,14-15H2,1-2H3
InChIKeyLAAVIGFAXWXVEJ-UHFFFAOYSA-N
XLogP2.82
TPSA52.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one?
The IUPAC name of 1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one (CID 24653759) is 1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one.
What is the SMILES notation for 1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one?
The canonical SMILES for 1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one is Cn1cccc1C1CCCCCN1C(=O)Cn1c(=O)n(C)c2ccccc21.
What is the InChIKey of 1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one?
The InChIKey is LAAVIGFAXWXVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-22-13-8-12-16(22)18-10-4-3-7-14-24(18)20(26)15-25-19-11-6-5-9-17(19)23(2)21(25)27/h5-6,8-9,11-13,18H,3-4,7,10,14-15H2,1-2H3.
What are the key properties of 1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one?
1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one has a molecular weight of 366.47 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one is sourced from PubChem (CID 24653759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).