N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide

C14H19NO3 — CID 54867173

IUPACN-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide
SMILESCOc1ccccc1CC(C)NC(=O)CC(C)=O
InChIInChI=1S/C14H19NO3/c1-10(15-14(17)9-11(2)16)8-12-6-4-5-7-13(12)18-3/h4-7,10H,8-9H2,1-3H3,(H,15,17)
InChIKeyYGDHVGJJKSKAHT-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.72
Rot. Bonds6

About N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide

N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide (PubChem CID 54867173) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide
PubChem CID54867173
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide
SMILESCOc1ccccc1CC(C)NC(=O)CC(C)=O
InChIInChI=1S/C14H19NO3/c1-10(15-14(17)9-11(2)16)8-12-6-4-5-7-13(12)18-3/h4-7,10H,8-9H2,1-3H3,(H,15,17)
InChIKeyYGDHVGJJKSKAHT-UHFFFAOYSA-N
XLogP1.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]propanamide
CID 54867469
1-(2-methoxyphenyl)propan-2-ylurea
CID 21433825
4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]butanamide
CID 63307948
phenyl N-[1-(2-methoxyphenyl)propan-2-yl]carbamate
CID 61068601
3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64896685
N-[(2R)-butan-2-yl]-2-(2-methoxyphenyl)acetamide
CID 40537959
N-[(2S)-1-aminopropan-2-yl]-4-(2-methoxyphenyl)-3-methylbutanamide
CID 120504695
methyl (2S)-2-[1-(2-methoxyphenyl)propan-2-ylamino]propanoate
CID 43786749
2-[1-(2-methoxyphenyl)propan-2-ylamino]-N-propylacetamide
CID 43777802
N-(4-aminobutan-2-yl)-2-(2-methoxyphenyl)acetamide
CID 55033188
N-cyclopropyl-2-[1-(2-methoxyphenyl)propan-2-ylamino]acetamide
CID 43777963
tert-butyl N-[(2R)-1-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 94811556

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide?
The IUPAC name of N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide (CID 54867173) is N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide.
What is the SMILES notation for N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide?
The canonical SMILES for N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide is COc1ccccc1CC(C)NC(=O)CC(C)=O.
What is the InChIKey of N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide?
The InChIKey is YGDHVGJJKSKAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(15-14(17)9-11(2)16)8-12-6-4-5-7-13(12)18-3/h4-7,10H,8-9H2,1-3H3,(H,15,17).
What are the key properties of N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide?
N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide has a molecular weight of 249.31 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide is sourced from PubChem (CID 54867173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).