4-[(4-benzylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one;hydrochloride

C23H27ClN2O2 — CID 24747417

IUPAC4-[(4-benzylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one;hydrochloride
SMILESCc1cc(C)c2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1.Cl
InChIInChI=1S/C23H26N2O2.ClH/c1-17-12-18(2)23-20(14-22(26)27-21(23)13-17)16-25-10-8-24(9-11-25)15-19-6-4-3-5-7-19;/h3-7,12-14H,8-11,15-16H2,1-2H3;1H
InChIKeySKSUPBRHLOGPLI-UHFFFAOYSA-N
MW398.93 g/mol
LogP4.15
Rot. Bonds4

About 4-[(4-benzylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one;hydrochloride

4-[(4-benzylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one;hydrochloride (PubChem CID 24747417) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one;hydrochloride
PubChem CID24747417
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name4-[(4-benzylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one;hydrochloride
SMILESCc1cc(C)c2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1.Cl
InChIInChI=1S/C23H26N2O2.ClH/c1-17-12-18(2)23-20(14-22(26)27-21(23)13-17)16-25-10-8-24(9-11-25)15-19-6-4-3-5-7-19;/h3-7,12-14H,8-11,15-16H2,1-2H3;1H
InChIKeySKSUPBRHLOGPLI-UHFFFAOYSA-N
XLogP4.15
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one;hydrochloride?
The IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one;hydrochloride (CID 24747417) is 4-[(4-benzylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one;hydrochloride.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one;hydrochloride?
The canonical SMILES for 4-[(4-benzylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one;hydrochloride is Cc1cc(C)c2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1.Cl.
What is the InChIKey of 4-[(4-benzylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one;hydrochloride?
The InChIKey is SKSUPBRHLOGPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2.ClH/c1-17-12-18(2)23-20(14-22(26)27-21(23)13-17)16-25-10-8-24(9-11-25)15-19-6-4-3-5-7-19;/h3-7,12-14H,8-11,15-16H2,1-2H3;1H.
What are the key properties of 4-[(4-benzylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one;hydrochloride?
4-[(4-benzylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one;hydrochloride has a molecular weight of 398.93 g/mol, XLogP of 4.15, 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]-5,7-dimethylchromen-2-one;hydrochloride is sourced from PubChem (CID 24747417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).