4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one

C24H29N3O3 — CID 75768416

IUPAC4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)(C(=O)N2CCN(Cc3ccc(C)cc3)CC2)Oc2ccccc21
InChIInChI=1S/C24H29N3O3/c1-4-27-20-7-5-6-8-21(20)30-24(3,23(27)29)22(28)26-15-13-25(14-16-26)17-19-11-9-18(2)10-12-19/h5-12H,4,13-17H2,1-3H3
InChIKeyUEJQLDWVJKFZEV-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.84
Rot. Bonds4

About 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one

4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one (PubChem CID 75768416) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one
PubChem CID75768416
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)(C(=O)N2CCN(Cc3ccc(C)cc3)CC2)Oc2ccccc21
InChIInChI=1S/C24H29N3O3/c1-4-27-20-7-5-6-8-21(20)30-24(3,23(27)29)22(28)26-15-13-25(14-16-26)17-19-11-9-18(2)10-12-19/h5-12H,4,13-17H2,1-3H3
InChIKeyUEJQLDWVJKFZEV-UHFFFAOYSA-N
XLogP2.84
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one
CID 75768417
4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one
CID 75768350
4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
CID 75768089
4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
CID 75768443
ethyl 1-(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)piperidine-4-carboxylate
CID 75768338
N-butyl-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768303
N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768405
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one
CID 75768029
2,6-dimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 75768569
N-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide
CID 75769431
N-(3,5-dimethyl-1,2-thiazol-4-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768433
4-ethyl-2-(4-ethylpiperazine-1-carbonyl)-2-methyl-1,4-benzothiazin-3-one
CID 75768019

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one (CID 75768416) is 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one is CCN1C(=O)C(C)(C(=O)N2CCN(Cc3ccc(C)cc3)CC2)Oc2ccccc21.
What is the InChIKey of 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one?
The InChIKey is UEJQLDWVJKFZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-4-27-20-7-5-6-8-21(20)30-24(3,23(27)29)22(28)26-15-13-25(14-16-26)17-19-11-9-18(2)10-12-19/h5-12H,4,13-17H2,1-3H3.
What are the key properties of 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one?
4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one has a molecular weight of 407.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 75768416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).