N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C21H24N2O5 — CID 9478461

IUPACN-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)CCN2C(=O)COc3ccccc32)c1
InChIInChI=1S/C21H24N2O5/c1-14(16-12-15(26-2)8-9-18(16)27-3)22-20(24)10-11-23-17-6-4-5-7-19(17)28-13-21(23)25/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,24)/t14-/m1/s1
InChIKeyIZAJIKFWWRGQND-CQSZACIVSA-N
MW384.43 g/mol
LogP2.70
Rot. Bonds7

About N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 9478461) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID9478461
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)CCN2C(=O)COc3ccccc32)c1
InChIInChI=1S/C21H24N2O5/c1-14(16-12-15(26-2)8-9-18(16)27-3)22-20(24)10-11-23-17-6-4-5-7-19(17)28-13-21(23)25/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,24)/t14-/m1/s1
InChIKeyIZAJIKFWWRGQND-CQSZACIVSA-N
XLogP2.70
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9264232
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
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-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51266851
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9263905
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 134056639
N-(4-ethoxyphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191726

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 9478461) is N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is COc1ccc(OC)c([C@@H](C)NC(=O)CCN2C(=O)COc3ccccc32)c1.
What is the InChIKey of N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is IZAJIKFWWRGQND-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14(16-12-15(26-2)8-9-18(16)27-3)22-20(24)10-11-23-17-6-4-5-7-19(17)28-13-21(23)25/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,24)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 384.43 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 9478461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).