N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C21H24N2O4 — CID 9264232

IUPACN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C21H24N2O4/c1-14-8-9-18(26-3)16(12-14)15(2)22-20(24)10-11-23-17-6-4-5-7-19(17)27-13-21(23)25/h4-9,12,15H,10-11,13H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeySUGGWNRZWCJPMW-HNNXBMFYSA-N
MW368.43 g/mol
LogP3.00
Rot. Bonds6

About N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 9264232) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID9264232
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C21H24N2O4/c1-14-8-9-18(26-3)16(12-14)15(2)22-20(24)10-11-23-17-6-4-5-7-19(17)27-13-21(23)25/h4-9,12,15H,10-11,13H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeySUGGWNRZWCJPMW-HNNXBMFYSA-N
XLogP3.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9478461
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51266851
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9263905
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
methyl (2R)-3-hydroxy-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoate
CID 9278082
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17462579
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46649908
N-(2,4-dimethylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191692
4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
CID 82033825
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 134031392
N-[2-(4-methylphenoxy)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 26285561
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 51212481

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 9264232) is N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is COc1ccc(C)cc1[C@H](C)NC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is SUGGWNRZWCJPMW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-8-9-18(26-3)16(12-14)15(2)22-20(24)10-11-23-17-6-4-5-7-19(17)27-13-21(23)25/h4-9,12,15H,10-11,13H2,1-3H3,(H,22,24)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 368.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 9264232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).