(2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide

C20H21ClN2O3 — CID 9145300

IUPAC(2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide
SMILESCC(C)[C@H](C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O3/c1-11(2)18(13-4-6-14(21)7-5-13)20(25)22-15-8-9-17-16(10-15)23-19(24)12(3)26-17/h4-12,18H,1-3H3,(H,22,25)(H,23,24)/t12-,18+/m1/s1
InChIKeyZAZVEYIZCBEHOA-XIKOKIGWSA-N
MW372.85 g/mol
LogP4.44
Rot. Bonds4

About (2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide

(2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide (PubChem CID 9145300) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide
PubChem CID9145300
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name(2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide
SMILESCC(C)[C@H](C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O3/c1-11(2)18(13-4-6-14(21)7-5-13)20(25)22-15-8-9-17-16(10-15)23-19(24)12(3)26-17/h4-12,18H,1-3H3,(H,22,25)(H,23,24)/t12-,18+/m1/s1
InChIKeyZAZVEYIZCBEHOA-XIKOKIGWSA-N
XLogP4.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119273978
3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82485901
2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 46643155
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-(5-chloro-2-methylphenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanamide
CID 46667088
4-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide
CID 51958466
3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-piperidin-1-ylbutanamide
CID 47074811
2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide
CID 9145392
(2R)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-phenoxy-2-phenylacetamide
CID 51955827
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(propan-2-ylamino)acetamide
CID 60843067
(2R)-2-imidazol-1-yl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 92583155
(2S)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-phenylpentanamide
CID 9145292

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide (CID 9145300) is (2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide is CC(C)[C@H](C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide?
The InChIKey is ZAZVEYIZCBEHOA-XIKOKIGWSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-11(2)18(13-4-6-14(21)7-5-13)20(25)22-15-8-9-17-16(10-15)23-19(24)12(3)26-17/h4-12,18H,1-3H3,(H,22,25)(H,23,24)/t12-,18+/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide?
(2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide has a molecular weight of 372.85 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide is sourced from PubChem (CID 9145300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).