N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide

C22H25ClN2O4 — CID 96525630

IUPACN-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESC[C@@H]1Oc2ccccc2N(CCC(=O)NC[C@@H](CO)Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H25ClN2O4/c1-15-22(28)25(19-4-2-3-5-20(19)29-15)11-10-21(27)24-13-17(14-26)12-16-6-8-18(23)9-7-16/h2-9,15,17,26H,10-14H2,1H3,(H,24,27)/t15-,17-/m0/s1
InChIKeyPXHCYDDWSBKWBX-RDJZCZTQSA-N
MW416.91 g/mol
LogP2.81
Rot. Bonds8

About N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide

N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide (PubChem CID 96525630) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide.

Molecular Properties

Compound NameN-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
PubChem CID96525630
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC NameN-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESC[C@@H]1Oc2ccccc2N(CCC(=O)NC[C@@H](CO)Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H25ClN2O4/c1-15-22(28)25(19-4-2-3-5-20(19)29-15)11-10-21(27)24-13-17(14-26)12-16-6-8-18(23)9-7-16/h2-9,15,17,26H,10-14H2,1H3,(H,24,27)/t15-,17-/m0/s1
InChIKeyPXHCYDDWSBKWBX-RDJZCZTQSA-N
XLogP2.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide 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

N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide
CID 27034238
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
N-(4-chloro-2-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265149
N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46442103
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260
[2-(methylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649329
N-(1-amino-2-methylpropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119523843
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 17477968
[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55462864

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The IUPAC name of N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide (CID 96525630) is N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide.
What is the SMILES notation for N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The canonical SMILES for N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide is C[C@@H]1Oc2ccccc2N(CCC(=O)NC[C@@H](CO)Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The InChIKey is PXHCYDDWSBKWBX-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-15-22(28)25(19-4-2-3-5-20(19)29-15)11-10-21(27)24-13-17(14-26)12-16-6-8-18(23)9-7-16/h2-9,15,17,26H,10-14H2,1H3,(H,24,27)/t15-,17-/m0/s1.
What are the key properties of N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide has a molecular weight of 416.91 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide is sourced from PubChem (CID 96525630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).