2-(azepan-2-ylmethyl)-1-methylbenzimidazole

C15H21N3 — CID 79750642

IUPAC2-(azepan-2-ylmethyl)-1-methylbenzimidazole
SMILESCn1c(CC2CCCCCN2)nc2ccccc21
InChIInChI=1S/C15H21N3/c1-18-14-9-5-4-8-13(14)17-15(18)11-12-7-3-2-6-10-16-12/h4-5,8-9,12,16H,2-3,6-7,10-11H2,1H3
InChIKeyIKYMBMDNAYGSBV-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.65
Rot. Bonds2

About 2-(azepan-2-ylmethyl)-1-methylbenzimidazole

2-(azepan-2-ylmethyl)-1-methylbenzimidazole (PubChem CID 79750642) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(azepan-2-ylmethyl)-1-methylbenzimidazole.

Molecular Properties

Compound Name2-(azepan-2-ylmethyl)-1-methylbenzimidazole
PubChem CID79750642
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-(azepan-2-ylmethyl)-1-methylbenzimidazole
SMILESCn1c(CC2CCCCCN2)nc2ccccc21
InChIInChI=1S/C15H21N3/c1-18-14-9-5-4-8-13(14)17-15(18)11-12-7-3-2-6-10-16-12/h4-5,8-9,12,16H,2-3,6-7,10-11H2,1H3
InChIKeyIKYMBMDNAYGSBV-UHFFFAOYSA-N
XLogP2.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,6-dimethyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
CID 83858076
4-methoxy-1-methyl-2-(piperidin-2-ylmethyl)benzimidazole
CID 84637903
3-methyl-2-(piperidin-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 84641963
6-ethyl-1-methyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
CID 84630966
2-(1-methylbenzimidazol-2-yl)-1-piperidin-2-ylethanone
CID 116547792
4-chloro-1-methyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
CID 84633647
2-(2-piperidin-2-ylethyl)-1-propylbenzimidazole
CID 62218069
1-methyl-2-(piperidin-4-ylmethyl)benzimidazole;hydrochloride
CID 171779762
2-[(1-methylbenzimidazol-2-yl)methyl]cyclohexan-1-ol
CID 79750115
1-methyl-7-propan-2-yl-2-(pyrrolidin-2-ylmethyl)benzimidazole
CID 84636819
1-methyl-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
CID 81456118
5,7-difluoro-1-methyl-2-(piperidin-2-ylmethyl)benzimidazole
CID 84639882

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-ylmethyl)-1-methylbenzimidazole?
The IUPAC name of 2-(azepan-2-ylmethyl)-1-methylbenzimidazole (CID 79750642) is 2-(azepan-2-ylmethyl)-1-methylbenzimidazole.
What is the SMILES notation for 2-(azepan-2-ylmethyl)-1-methylbenzimidazole?
The canonical SMILES for 2-(azepan-2-ylmethyl)-1-methylbenzimidazole is Cn1c(CC2CCCCCN2)nc2ccccc21.
What is the InChIKey of 2-(azepan-2-ylmethyl)-1-methylbenzimidazole?
The InChIKey is IKYMBMDNAYGSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-18-14-9-5-4-8-13(14)17-15(18)11-12-7-3-2-6-10-16-12/h4-5,8-9,12,16H,2-3,6-7,10-11H2,1H3.
What are the key properties of 2-(azepan-2-ylmethyl)-1-methylbenzimidazole?
2-(azepan-2-ylmethyl)-1-methylbenzimidazole has a molecular weight of 243.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-ylmethyl)-1-methylbenzimidazole is sourced from PubChem (CID 79750642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).