3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one

C21H21ClN2O2 — CID 1376450

IUPAC3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one
SMILESO=c1c(CN2CCN(Cc3ccccc3)CC2)coc2ccc(Cl)cc12
InChIInChI=1S/C21H21ClN2O2/c22-18-6-7-20-19(12-18)21(25)17(15-26-20)14-24-10-8-23(9-11-24)13-16-4-2-1-3-5-16/h1-7,12,15H,8-11,13-14H2
InChIKeyQQZAPMNDTBFKJB-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.76
Rot. Bonds4

About 3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one

3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one (PubChem CID 1376450) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one.

Molecular Properties

Compound Name3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one
PubChem CID1376450
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one
SMILESO=c1c(CN2CCN(Cc3ccccc3)CC2)coc2ccc(Cl)cc12
InChIInChI=1S/C21H21ClN2O2/c22-18-6-7-20-19(12-18)21(25)17(15-26-20)14-24-10-8-23(9-11-24)13-16-4-2-1-3-5-16/h1-7,12,15H,8-11,13-14H2
InChIKeyQQZAPMNDTBFKJB-UHFFFAOYSA-N
XLogP3.76
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-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 3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one?
The IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one (CID 1376450) is 3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one.
What is the SMILES notation for 3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one?
The canonical SMILES for 3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one is O=c1c(CN2CCN(Cc3ccccc3)CC2)coc2ccc(Cl)cc12.
What is the InChIKey of 3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one?
The InChIKey is QQZAPMNDTBFKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c22-18-6-7-20-19(12-18)21(25)17(15-26-20)14-24-10-8-23(9-11-24)13-16-4-2-1-3-5-16/h1-7,12,15H,8-11,13-14H2.
What are the key properties of 3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one?
3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one has a molecular weight of 368.86 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one is sourced from PubChem (CID 1376450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).