2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-4-one

C22H22N2O4 — CID 4899841

IUPAC2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-4-one
SMILESCOc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(C)ccc4o3)CC2)cc1
InChIInChI=1S/C22H22N2O4/c1-15-3-8-20-18(13-15)19(25)14-21(28-20)22(26)24-11-9-23(10-12-24)16-4-6-17(27-2)7-5-16/h3-8,13-14H,9-12H2,1-2H3
InChIKeyKXKMQHULILXIET-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.07
Rot. Bonds3

About 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-4-one

2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-4-one (PubChem CID 4899841) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-4-one
PubChem CID4899841
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-4-one
SMILESCOc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(C)ccc4o3)CC2)cc1
InChIInChI=1S/C22H22N2O4/c1-15-3-8-20-18(13-15)19(25)14-21(28-20)22(26)24-11-9-23(10-12-24)16-4-6-17(27-2)7-5-16/h3-8,13-14H,9-12H2,1-2H3
InChIKeyKXKMQHULILXIET-UHFFFAOYSA-N
XLogP3.07
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-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 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-4-one?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-4-one (CID 4899841) is 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-4-one.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-4-one?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-4-one is COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(C)ccc4o3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-4-one?
The InChIKey is KXKMQHULILXIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-15-3-8-20-18(13-15)19(25)14-21(28-20)22(26)24-11-9-23(10-12-24)16-4-6-17(27-2)7-5-16/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-4-one?
2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-4-one has a molecular weight of 378.43 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylchromen-4-one is sourced from PubChem (CID 4899841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).