[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone

C15H27ClN2O — CID 107183870

IUPAC[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone
SMILESCC1(C)CCCC1C(=O)N1CCCN(CCCl)CC1
InChIInChI=1S/C15H27ClN2O/c1-15(2)6-3-5-13(15)14(19)18-9-4-8-17(10-7-16)11-12-18/h13H,3-12H2,1-2H3
InChIKeyBYCYHLGSKCYCEG-UHFFFAOYSA-N
MW286.85 g/mol
LogP2.59
Rot. Bonds3

About [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone (PubChem CID 107183870) has the molecular formula C15H27ClN2O and a molecular weight of 286.85 g/mol. Its IUPAC name is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone
PubChem CID107183870
Molecular FormulaC15H27ClN2O
Molecular Weight286.85 g/mol
Exact Mass286.18
IUPAC Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone
SMILESCC1(C)CCCC1C(=O)N1CCCN(CCCl)CC1
InChIInChI=1S/C15H27ClN2O/c1-15(2)6-3-5-13(15)14(19)18-9-4-8-17(10-7-16)11-12-18/h13H,3-12H2,1-2H3
InChIKeyBYCYHLGSKCYCEG-UHFFFAOYSA-N
XLogP2.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.85
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone 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 [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone?
The IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone (CID 107183870) is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone?
The canonical SMILES for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone is CC1(C)CCCC1C(=O)N1CCCN(CCCl)CC1.
What is the InChIKey of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone?
The InChIKey is BYCYHLGSKCYCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClN2O/c1-15(2)6-3-5-13(15)14(19)18-9-4-8-17(10-7-16)11-12-18/h13H,3-12H2,1-2H3.
What are the key properties of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone?
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone has a molecular weight of 286.85 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone is sourced from PubChem (CID 107183870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).