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

C20H22N2O5 — CID 17462579

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCOc1ccc(CNC(=O)CCN2C(=O)COc3ccccc32)cc1OC
InChIInChI=1S/C20H22N2O5/c1-25-17-8-7-14(11-18(17)26-2)12-21-19(23)9-10-22-15-5-3-4-6-16(15)27-13-20(22)24/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,23)
InChIKeyTVWOAYXXYAQJPD-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.14
Rot. Bonds7

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

N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 17462579) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID17462579
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCOc1ccc(CNC(=O)CCN2C(=O)COc3ccccc32)cc1OC
InChIInChI=1S/C20H22N2O5/c1-25-17-8-7-14(11-18(17)26-2)12-21-19(23)9-10-22-15-5-3-4-6-16(15)27-13-20(22)24/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,23)
InChIKeyTVWOAYXXYAQJPD-UHFFFAOYSA-N
XLogP2.14
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 25316791
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9305476
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 46592990
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9264232
2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid
CID 125148937
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9478461
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111773296
N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 47081627
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
methyl (2R)-3-hydroxy-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoate
CID 9278082
2-(3,4-dimethoxyphenyl)-N-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)acetamide
CID 110493193
N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 34971634

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 17462579) is N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is COc1ccc(CNC(=O)CCN2C(=O)COc3ccccc32)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is TVWOAYXXYAQJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-25-17-8-7-14(11-18(17)26-2)12-21-19(23)9-10-22-15-5-3-4-6-16(15)27-13-20(22)24/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,23).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 370.41 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 17462579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).