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

C22H26N2O5 — CID 18111690

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCOc1ccc(CN(C)C(=O)CCN2C(=O)C(C)Oc3ccccc32)cc1OC
InChIInChI=1S/C22H26N2O5/c1-15-22(26)24(17-7-5-6-8-18(17)29-15)12-11-21(25)23(2)14-16-9-10-19(27-3)20(13-16)28-4/h5-10,13,15H,11-12,14H2,1-4H3
InChIKeyYPRLVYCGILNENE-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.87
Rot. Bonds7

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

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 18111690) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID18111690
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCOc1ccc(CN(C)C(=O)CCN2C(=O)C(C)Oc3ccccc32)cc1OC
InChIInChI=1S/C22H26N2O5/c1-15-22(26)24(17-7-5-6-8-18(17)29-15)12-11-21(25)23(2)14-16-9-10-19(27-3)20(13-16)28-4/h5-10,13,15H,11-12,14H2,1-4H3
InChIKeyYPRLVYCGILNENE-UHFFFAOYSA-N
XLogP2.87
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 134063240
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 25387610
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55472501
N-[(2S)-1-(2-methoxyphenyl)propan-2-yl]-N-methyl-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 96517602
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 7437474
2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222601
N-(1-aminopropan-2-yl)-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119583899
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51266851
(2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 16572529
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549
4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 16572583
N-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46650923

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 18111690) is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is COc1ccc(CN(C)C(=O)CCN2C(=O)C(C)Oc3ccccc32)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is YPRLVYCGILNENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-15-22(26)24(17-7-5-6-8-18(17)29-15)12-11-21(25)23(2)14-16-9-10-19(27-3)20(13-16)28-4/h5-10,13,15H,11-12,14H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 398.46 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 18111690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).