1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone

C12H13ClN2O — CID 3989643

IUPAC1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone
SMILESO=C(CNC1=NCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O/c13-10-5-3-9(4-6-10)11(16)8-15-12-2-1-7-14-12/h3-6H,1-2,7-8H2,(H,14,15)
InChIKeyIIHBGJLIWSFSTL-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.30
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone

1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone (PubChem CID 3989643) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone
PubChem CID3989643
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone
SMILESO=C(CNC1=NCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O/c13-10-5-3-9(4-6-10)11(16)8-15-12-2-1-7-14-12/h3-6H,1-2,7-8H2,(H,14,15)
InChIKeyIIHBGJLIWSFSTL-UHFFFAOYSA-N
XLogP2.30
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone 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 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone (CID 3989643) is 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone is O=C(CNC1=NCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone?
The InChIKey is IIHBGJLIWSFSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-10-5-3-9(4-6-10)11(16)8-15-12-2-1-7-14-12/h3-6H,1-2,7-8H2,(H,14,15).
What are the key properties of 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone?
1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone has a molecular weight of 236.70 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone is sourced from PubChem (CID 3989643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).