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

C22H26N2O4 — CID 51266851

IUPACN-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCOc1ccc(C)cc1C(C)NC(=O)CCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C22H26N2O4/c1-14-9-10-19(27-4)17(13-14)15(2)23-21(25)11-12-24-18-7-5-6-8-20(18)28-16(3)22(24)26/h5-10,13,15-16H,11-12H2,1-4H3,(H,23,25)
InChIKeyUGDKORBZNNJNRU-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.39
Rot. Bonds6

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

N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 51266851) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID51266851
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCOc1ccc(C)cc1C(C)NC(=O)CCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C22H26N2O4/c1-14-9-10-19(27-4)17(13-14)15(2)23-21(25)11-12-24-18-7-5-6-8-20(18)28-16(3)22(24)26/h5-10,13,15-16H,11-12H2,1-4H3,(H,23,25)
InChIKeyUGDKORBZNNJNRU-UHFFFAOYSA-N
XLogP3.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
N-(1-methoxypropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18161160
(2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944206
(2R)-3-methyl-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944204
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9263905
N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265270
(2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid
CID 125134252
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9478461
N-(2,4-dimethoxyphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265045
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 16572757
N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 75871782
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-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 51266851) is N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is COc1ccc(C)cc1C(C)NC(=O)CCN1C(=O)C(C)Oc2ccccc21.
What is the InChIKey of N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is UGDKORBZNNJNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14-9-10-19(27-4)17(13-14)15(2)23-21(25)11-12-24-18-7-5-6-8-20(18)28-16(3)22(24)26/h5-10,13,15-16H,11-12H2,1-4H3,(H,23,25).
What are the key properties of N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 382.46 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 51266851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).