4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one

C22H23ClN2O2 — CID 2090441

IUPAC4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2cc1Cl
InChIInChI=1S/C22H23ClN2O2/c1-16-11-21-19(13-20(16)23)18(12-22(26)27-21)15-25-9-7-24(8-10-25)14-17-5-3-2-4-6-17/h2-6,11-13H,7-10,14-15H2,1H3
InChIKeyVOZJAZPQVOZEIF-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.07
Rot. Bonds4

About 4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one

4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one (PubChem CID 2090441) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one
PubChem CID2090441
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2cc1Cl
InChIInChI=1S/C22H23ClN2O2/c1-16-11-21-19(13-20(16)23)18(12-22(26)27-21)15-25-9-7-24(8-10-25)14-17-5-3-2-4-6-17/h2-6,11-13H,7-10,14-15H2,1H3
InChIKeyVOZJAZPQVOZEIF-UHFFFAOYSA-N
XLogP4.07
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one?
The IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one (CID 2090441) is 4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one?
The canonical SMILES for 4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one is Cc1cc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2cc1Cl.
What is the InChIKey of 4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one?
The InChIKey is VOZJAZPQVOZEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-16-11-21-19(13-20(16)23)18(12-22(26)27-21)15-25-9-7-24(8-10-25)14-17-5-3-2-4-6-17/h2-6,11-13H,7-10,14-15H2,1H3.
What are the key properties of 4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one?
4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one has a molecular weight of 382.89 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-7-methylchromen-2-one is sourced from PubChem (CID 2090441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).