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

C21H20N2O3 — CID 9153545

IUPAC3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one
SMILESCc1ccccc1N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C21H20N2O3/c1-15-6-2-4-8-18(15)22-10-12-23(13-11-22)20(24)17-14-16-7-3-5-9-19(16)26-21(17)25/h2-9,14H,10-13H2,1H3
InChIKeyIVCTUFTWYWRJLW-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.06
Rot. Bonds2

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

3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 9153545) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one
PubChem CID9153545
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one
SMILESCc1ccccc1N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C21H20N2O3/c1-15-6-2-4-8-18(15)22-10-12-23(13-11-22)20(24)17-14-16-7-3-5-9-19(16)26-21(17)25/h2-9,14H,10-13H2,1H3
InChIKeyIVCTUFTWYWRJLW-UHFFFAOYSA-N
XLogP3.06
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.06
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 3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one (CID 9153545) is 3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one is Cc1ccccc1N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1.
What is the InChIKey of 3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one?
The InChIKey is IVCTUFTWYWRJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-15-6-2-4-8-18(15)22-10-12-23(13-11-22)20(24)17-14-16-7-3-5-9-19(16)26-21(17)25/h2-9,14H,10-13H2,1H3.
What are the key properties of 3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one?
3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one has a molecular weight of 348.40 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 9153545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).