2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole

C13H18N4 — CID 71022581

IUPAC2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(N3CCCNCC3)[nH]c2c1
InChIInChI=1S/C13H18N4/c1-10-3-4-11-12(9-10)16-13(15-11)17-7-2-5-14-6-8-17/h3-4,9,14H,2,5-8H2,1H3,(H,15,16)
InChIKeyBWDSCONKFKOBIY-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.67
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole

2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole (PubChem CID 71022581) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole
PubChem CID71022581
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(N3CCCNCC3)[nH]c2c1
InChIInChI=1S/C13H18N4/c1-10-3-4-11-12(9-10)16-13(15-11)17-7-2-5-14-6-8-17/h3-4,9,14H,2,5-8H2,1H3,(H,15,16)
InChIKeyBWDSCONKFKOBIY-UHFFFAOYSA-N
XLogP1.67
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole?
The IUPAC name of 2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole (CID 71022581) is 2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole is Cc1ccc2nc(N3CCCNCC3)[nH]c2c1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole?
The InChIKey is BWDSCONKFKOBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10-3-4-11-12(9-10)16-13(15-11)17-7-2-5-14-6-8-17/h3-4,9,14H,2,5-8H2,1H3,(H,15,16).
What are the key properties of 2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole?
2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole has a molecular weight of 230.31 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole is sourced from PubChem (CID 71022581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).