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

C22H22N2O3 — CID 1001344

IUPAC3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
SMILESCc1cccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)c1C
InChIInChI=1S/C22H22N2O3/c1-15-6-5-8-19(16(15)2)23-10-12-24(13-11-23)21(25)18-14-17-7-3-4-9-20(17)27-22(18)26/h3-9,14H,10-13H2,1-2H3
InChIKeyMEPXNMDUHATQKE-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.37
Rot. Bonds2

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

3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 1001344) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
PubChem CID1001344
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
SMILESCc1cccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)c1C
InChIInChI=1S/C22H22N2O3/c1-15-6-5-8-19(16(15)2)23-10-12-24(13-11-23)21(25)18-14-17-7-3-4-9-20(17)27-22(18)26/h3-9,14H,10-13H2,1-2H3
InChIKeyMEPXNMDUHATQKE-UHFFFAOYSA-N
XLogP3.37
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.37
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-(2,3-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one (CID 1001344) is 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one is Cc1cccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)c1C.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one?
The InChIKey is MEPXNMDUHATQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15-6-5-8-19(16(15)2)23-10-12-24(13-11-23)21(25)18-14-17-7-3-4-9-20(17)27-22(18)26/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one?
3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one has a molecular weight of 362.43 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 1001344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).