2-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride

C18H27Cl2NO2S — CID 3063659

IUPAC2-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride
SMILESCCN(CC)CCOC(=O)C1(Sc2ccc(Cl)cc2)CCCC1.Cl
InChIInChI=1S/C18H26ClNO2S.ClH/c1-3-20(4-2)13-14-22-17(21)18(11-5-6-12-18)23-16-9-7-15(19)8-10-16;/h7-10H,3-6,11-14H2,1-2H3;1H
InChIKeyOQZLNNXLBQYXPT-UHFFFAOYSA-N
MW392.39 g/mol
LogP5.05
Rot. Bonds8

About 2-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride

2-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride (PubChem CID 3063659) has the molecular formula C18H27Cl2NO2S and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride
PubChem CID3063659
Molecular FormulaC18H27Cl2NO2S
Molecular Weight392.39 g/mol
Exact Mass391.11
IUPAC Name2-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride
SMILESCCN(CC)CCOC(=O)C1(Sc2ccc(Cl)cc2)CCCC1.Cl
InChIInChI=1S/C18H26ClNO2S.ClH/c1-3-20(4-2)13-14-22-17(21)18(11-5-6-12-18)23-16-9-7-15(19)8-10-16;/h7-10H,3-6,11-14H2,1-2H3;1H
InChIKeyOQZLNNXLBQYXPT-UHFFFAOYSA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride 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-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride (CID 3063659) is 2-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride is CCN(CC)CCOC(=O)C1(Sc2ccc(Cl)cc2)CCCC1.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride?
The InChIKey is OQZLNNXLBQYXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO2S.ClH/c1-3-20(4-2)13-14-22-17(21)18(11-5-6-12-18)23-16-9-7-15(19)8-10-16;/h7-10H,3-6,11-14H2,1-2H3;1H.
What are the key properties of 2-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride?
2-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride has a molecular weight of 392.39 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 1-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylate;hydrochloride is sourced from PubChem (CID 3063659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).