2-(cyclopentylmethyl)-1H-1,4-diazepine

C11H16N2 — CID 141446799

IUPAC2-(cyclopentylmethyl)-1H-1,4-diazepine
SMILESC1=CNC(CC2CCCC2)=CN=C1
InChIInChI=1S/C11H16N2/c1-2-5-10(4-1)8-11-9-12-6-3-7-13-11/h3,6-7,9-10,13H,1-2,4-5,8H2
InChIKeyQEZJBZZCRPIHBD-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.60
Rot. Bonds2

About 2-(cyclopentylmethyl)-1H-1,4-diazepine

2-(cyclopentylmethyl)-1H-1,4-diazepine (PubChem CID 141446799) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-1H-1,4-diazepine.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-1H-1,4-diazepine
PubChem CID141446799
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2-(cyclopentylmethyl)-1H-1,4-diazepine
SMILESC1=CNC(CC2CCCC2)=CN=C1
InChIInChI=1S/C11H16N2/c1-2-5-10(4-1)8-11-9-12-6-3-7-13-11/h3,6-7,9-10,13H,1-2,4-5,8H2
InChIKeyQEZJBZZCRPIHBD-UHFFFAOYSA-N
XLogP2.60
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(cyclopentylmethyl)-1H-1,4-diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-1H-1,4-diazepine?
The IUPAC name of 2-(cyclopentylmethyl)-1H-1,4-diazepine (CID 141446799) is 2-(cyclopentylmethyl)-1H-1,4-diazepine.
What is the SMILES notation for 2-(cyclopentylmethyl)-1H-1,4-diazepine?
The canonical SMILES for 2-(cyclopentylmethyl)-1H-1,4-diazepine is C1=CNC(CC2CCCC2)=CN=C1.
What is the InChIKey of 2-(cyclopentylmethyl)-1H-1,4-diazepine?
The InChIKey is QEZJBZZCRPIHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-5-10(4-1)8-11-9-12-6-3-7-13-11/h3,6-7,9-10,13H,1-2,4-5,8H2.
What are the key properties of 2-(cyclopentylmethyl)-1H-1,4-diazepine?
2-(cyclopentylmethyl)-1H-1,4-diazepine has a molecular weight of 176.26 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-1H-1,4-diazepine is sourced from PubChem (CID 141446799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).