N-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide

C22H23ClN2O3 — CID 75769431

IUPACN-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide
SMILESC=CCN(Cc1ccc(Cl)cc1)C(=O)C1(C)Oc2ccccc2N(CC)C1=O
InChIInChI=1S/C22H23ClN2O3/c1-4-14-24(15-16-10-12-17(23)13-11-16)20(26)22(3)21(27)25(5-2)18-8-6-7-9-19(18)28-22/h4,6-13H,1,5,14-15H2,2-3H3
InChIKeyVVCMRIIOOCKJOT-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.06
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide

N-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide (PubChem CID 75769431) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide
PubChem CID75769431
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC NameN-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide
SMILESC=CCN(Cc1ccc(Cl)cc1)C(=O)C1(C)Oc2ccccc2N(CC)C1=O
InChIInChI=1S/C22H23ClN2O3/c1-4-14-24(15-16-10-12-17(23)13-11-16)20(26)22(3)21(27)25(5-2)18-8-6-7-9-19(18)28-22/h4,6-13H,1,5,14-15H2,2-3H3
InChIKeyVVCMRIIOOCKJOT-UHFFFAOYSA-N
XLogP4.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(4-chlorophenyl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768405
4-ethyl-N-(furan-2-ylmethyl)-N,2-dimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768333
4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 75768416
N-butyl-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768303
2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide
CID 75769485
4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
CID 75768443
N-(3,5-dimethyl-1,2-thiazol-4-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768433
4-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768436
ethyl 1-(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)piperidine-4-carboxylate
CID 75768338
3-[(4-chlorophenyl)methyl]-1-ethyl-3-methylindol-2-one
CID 122371126
N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768370
methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 75769453

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide (CID 75769431) is N-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide is C=CCN(Cc1ccc(Cl)cc1)C(=O)C1(C)Oc2ccccc2N(CC)C1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide?
The InChIKey is VVCMRIIOOCKJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-4-14-24(15-16-10-12-17(23)13-11-16)20(26)22(3)21(27)25(5-2)18-8-6-7-9-19(18)28-22/h4,6-13H,1,5,14-15H2,2-3H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide?
N-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide has a molecular weight of 398.89 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75769431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).