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

C13H18N4 — CID 22636344

IUPAC2-(1,4-diazepan-1-yl)-1-methylbenzimidazole
SMILESCn1c(N2CCCNCC2)nc2ccccc21
InChIInChI=1S/C13H18N4/c1-16-12-6-3-2-5-11(12)15-13(16)17-9-4-7-14-8-10-17/h2-3,5-6,14H,4,7-10H2,1H3
InChIKeyDOBRQVCTUMWINM-UHFFFAOYSA-N
MW230.32 g/mol
LogP1.37
Rot. Bonds1

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

2-(1,4-diazepan-1-yl)-1-methylbenzimidazole (PubChem CID 22636344) has the molecular formula C13H18N4 and a molecular weight of 230.32 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-methylbenzimidazole
PubChem CID22636344
Molecular FormulaC13H18N4
Molecular Weight230.32 g/mol
Exact Mass230.15
IUPAC Name2-(1,4-diazepan-1-yl)-1-methylbenzimidazole
SMILESCn1c(N2CCCNCC2)nc2ccccc21
InChIInChI=1S/C13H18N4/c1-16-12-6-3-2-5-11(12)15-13(16)17-9-4-7-14-8-10-17/h2-3,5-6,14H,4,7-10H2,1H3
InChIKeyDOBRQVCTUMWINM-UHFFFAOYSA-N
XLogP1.37
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole (CID 22636344) is 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole is Cn1c(N2CCCNCC2)nc2ccccc21.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole?
The InChIKey is DOBRQVCTUMWINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-16-12-6-3-2-5-11(12)15-13(16)17-9-4-7-14-8-10-17/h2-3,5-6,14H,4,7-10H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole?
2-(1,4-diazepan-1-yl)-1-methylbenzimidazole has a molecular weight of 230.32 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-methylbenzimidazole is sourced from PubChem (CID 22636344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).