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

C13H18N4 — CID 10704647

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
SMILESCN1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C13H18N4/c1-16-7-4-8-17(10-9-16)13-14-11-5-2-3-6-12(11)15-13/h2-3,5-6H,4,7-10H2,1H3,(H,14,15)
InChIKeyVFSPLPXSWGYUSZ-UHFFFAOYSA-N
MW230.32 g/mol
LogP1.70
Rot. Bonds1

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

2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole (PubChem CID 10704647) has the molecular formula C13H18N4 and a molecular weight of 230.32 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
PubChem CID10704647
Molecular FormulaC13H18N4
Molecular Weight230.32 g/mol
Exact Mass230.15
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
SMILESCN1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C13H18N4/c1-16-7-4-8-17(10-9-16)13-14-11-5-2-3-6-12(11)15-13/h2-3,5-6H,4,7-10H2,1H3,(H,14,15)
InChIKeyVFSPLPXSWGYUSZ-UHFFFAOYSA-N
XLogP1.70
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole (CID 10704647) is 2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole is CN1CCCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole?
The InChIKey is VFSPLPXSWGYUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-16-7-4-8-17(10-9-16)13-14-11-5-2-3-6-12(11)15-13/h2-3,5-6H,4,7-10H2,1H3,(H,14,15).
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole?
2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole has a molecular weight of 230.32 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole is sourced from PubChem (CID 10704647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).