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

C22H22N2O3 — CID 19132809

IUPAC3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
SMILESCc1ccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1C
InChIInChI=1S/C22H22N2O3/c1-15-7-8-18(13-16(15)2)23-9-11-24(12-10-23)21(25)19-14-17-5-3-4-6-20(17)27-22(19)26/h3-8,13-14H,9-12H2,1-2H3
InChIKeyBUPLRXSQFWEOPK-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.37
Rot. Bonds2

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

3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 19132809) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
PubChem CID19132809
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
SMILESCc1ccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1C
InChIInChI=1S/C22H22N2O3/c1-15-7-8-18(13-16(15)2)23-9-11-24(12-10-23)21(25)19-14-17-5-3-4-6-20(17)27-22(19)26/h3-8,13-14H,9-12H2,1-2H3
InChIKeyBUPLRXSQFWEOPK-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': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 1045007
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one
CID 2090673
3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
CID 39572437
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 7577702
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41116826
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717
(2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 113075509
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113075511

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one (CID 19132809) is 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one is Cc1ccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1C.
What is the InChIKey of 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one?
The InChIKey is BUPLRXSQFWEOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15-7-8-18(13-16(15)2)23-9-11-24(12-10-23)21(25)19-14-17-5-3-4-6-20(17)27-22(19)26/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one?
3-[4-(3,4-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-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 19132809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).