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

C22H20N2O4 — CID 39572437

IUPAC3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1
InChIInChI=1S/C22H20N2O4/c1-15-6-8-16(9-7-15)20(25)23-10-12-24(13-11-23)21(26)18-14-17-4-2-3-5-19(17)28-22(18)27/h2-9,14H,10-13H2,1H3
InChIKeyPBZGGASMZRAVNA-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.70
Rot. Bonds2

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

3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 39572437) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
PubChem CID39572437
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1
InChIInChI=1S/C22H20N2O4/c1-15-6-8-16(9-7-15)20(25)23-10-12-24(13-11-23)21(26)18-14-17-4-2-3-5-19(17)28-22(18)27/h2-9,14H,10-13H2,1H3
InChIKeyPBZGGASMZRAVNA-UHFFFAOYSA-N
XLogP2.70
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
CID 19132809
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione
CID 140696433
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717
3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one
CID 20896350
7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one
CID 23608188
3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one
CID 7223515
N-methyl-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 171914495
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one
CID 35610527

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one (CID 39572437) is 3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one is Cc1ccc(C(=O)N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one?
The InChIKey is PBZGGASMZRAVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-15-6-8-16(9-7-15)20(25)23-10-12-24(13-11-23)21(26)18-14-17-4-2-3-5-19(17)28-22(18)27/h2-9,14H,10-13H2,1H3.
What are the key properties of 3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one?
3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one has a molecular weight of 376.41 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 39572437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).