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

C19H19ClN2O3 — CID 27660476

IUPACN-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESC[C@@H]1Oc2ccccc2N(CCC(=O)NCc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C19H19ClN2O3/c1-13-19(24)22(16-4-2-3-5-17(16)25-13)11-10-18(23)21-12-14-6-8-15(20)9-7-14/h2-9,13H,10-12H2,1H3,(H,21,23)/t13-/m0/s1
InChIKeyGUHOEEXFPSZGHZ-ZDUSSCGKSA-N
MW358.83 g/mol
LogP3.16
Rot. Bonds5

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

N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide (PubChem CID 27660476) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
PubChem CID27660476
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC NameN-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESC[C@@H]1Oc2ccccc2N(CCC(=O)NCc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C19H19ClN2O3/c1-13-19(24)22(16-4-2-3-5-17(16)25-13)11-10-18(23)21-12-14-6-8-15(20)9-7-14/h2-9,13H,10-12H2,1H3,(H,21,23)/t13-/m0/s1
InChIKeyGUHOEEXFPSZGHZ-ZDUSSCGKSA-N
XLogP3.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 96525630
N-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46650923
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 17477968
2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid
CID 125148937
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 75871782
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
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 55452694
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
[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-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide (CID 27660476) is N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide is C[C@@H]1Oc2ccccc2N(CCC(=O)NCc2ccc(Cl)cc2)C1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The InChIKey is GUHOEEXFPSZGHZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-13-19(24)22(16-4-2-3-5-17(16)25-13)11-10-18(23)21-12-14-6-8-15(20)9-7-14/h2-9,13H,10-12H2,1H3,(H,21,23)/t13-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide has a molecular weight of 358.83 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide is sourced from PubChem (CID 27660476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).