(2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H22N2O4 — CID 8945725

IUPAC(2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)CCOc2ccc(C)cc2)c2ccccc2O1
InChIInChI=1S/C20H22N2O4/c1-14-7-9-15(10-8-14)25-12-11-19(23)22-13-18(20(24)21-2)26-17-6-4-3-5-16(17)22/h3-10,18H,11-13H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyXQCAJPFKJDWOMY-SFHVURJKSA-N
MW354.41 g/mol
LogP2.30
Rot. Bonds5

About (2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8945725) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8945725
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)CCOc2ccc(C)cc2)c2ccccc2O1
InChIInChI=1S/C20H22N2O4/c1-14-7-9-15(10-8-14)25-12-11-19(23)22-13-18(20(24)21-2)26-17-6-4-3-5-16(17)22/h3-10,18H,11-13H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyXQCAJPFKJDWOMY-SFHVURJKSA-N
XLogP2.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-[4-(4-methoxyphenoxy)butanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946726
(2S)-4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945493
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
N-methyl-4-[2-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17490856
(2R)-4-[2-(2,5-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 37009346
(2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945342
(2S)-4-[2-(2,4-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 37009551
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
N-methyl-4-[2-(4-nitrophenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51232901
4-[2-(2,5-dimethylphenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 146085120
(2S)-4-[2-(2,6-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946128

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8945725) is (2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)CCOc2ccc(C)cc2)c2ccccc2O1.
What is the InChIKey of (2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is XQCAJPFKJDWOMY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-7-9-15(10-8-14)25-12-11-19(23)22-13-18(20(24)21-2)26-17-6-4-3-5-16(17)22/h3-10,18H,11-13H2,1-2H3,(H,21,24)/t18-/m0/s1.
What are the key properties of (2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8945725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).