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

C21H24N2O3 — CID 75871782

IUPACN-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCc1ccc(CNC(=O)CCN2C(=O)C(C)Oc3ccccc32)c(C)c1
InChIInChI=1S/C21H24N2O3/c1-14-8-9-17(15(2)12-14)13-22-20(24)10-11-23-18-6-4-5-7-19(18)26-16(3)21(23)25/h4-9,12,16H,10-11,13H2,1-3H3,(H,22,24)
InChIKeyUKFPLIHYINVXFE-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.12
Rot. Bonds5

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

N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 75871782) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID75871782
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCc1ccc(CNC(=O)CCN2C(=O)C(C)Oc3ccccc32)c(C)c1
InChIInChI=1S/C21H24N2O3/c1-14-8-9-17(15(2)12-14)13-22-20(24)10-11-23-18-6-4-5-7-19(18)26-16(3)21(23)25/h4-9,12,16H,10-11,13H2,1-3H3,(H,22,24)
InChIKeyUKFPLIHYINVXFE-UHFFFAOYSA-N
XLogP3.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 55452694
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
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
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4695008
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(furan-2-ylmethyl)propanamide
CID 4695006
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
N-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46650923
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]propanamide
CID 55742502
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 75871782) is N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is Cc1ccc(CNC(=O)CCN2C(=O)C(C)Oc3ccccc32)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is UKFPLIHYINVXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-8-9-17(15(2)12-14)13-22-20(24)10-11-23-18-6-4-5-7-19(18)26-16(3)21(23)25/h4-9,12,16H,10-11,13H2,1-3H3,(H,22,24).
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 352.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 75871782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).