3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one

C21H19ClN2O3 — CID 8642896

IUPAC3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H19ClN2O3/c22-17-6-3-4-15(12-17)14-23-8-10-24(11-9-23)20(25)18-13-16-5-1-2-7-19(16)27-21(18)26/h1-7,12-13H,8-11,14H2
InChIKeyADLUEUXYZZJRAJ-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.40
Rot. Bonds3

About 3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one

3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one (PubChem CID 8642896) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
PubChem CID8642896
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H19ClN2O3/c22-17-6-3-4-15(12-17)14-23-8-10-24(11-9-23)20(25)18-13-16-5-1-2-7-19(16)27-21(18)26/h1-7,12-13H,8-11,14H2
InChIKeyADLUEUXYZZJRAJ-UHFFFAOYSA-N
XLogP3.40
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 9109783
3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 86903574
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 19323523
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one
CID 35610527
3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 171385899
3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one
CID 17088131
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 30463145
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 9092800
3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one
CID 171911816
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one (CID 8642896) is 3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one?
The InChIKey is ADLUEUXYZZJRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c22-17-6-3-4-15(12-17)14-23-8-10-24(11-9-23)20(25)18-13-16-5-1-2-7-19(16)27-21(18)26/h1-7,12-13H,8-11,14H2.
What are the key properties of 3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one?
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one has a molecular weight of 382.85 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 8642896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).