N-[(1R)-1-(methylamino)-2-phenylethyl]-3-oxobutanamide

C13H18N2O2 — CID 137399276

IUPACN-[(1R)-1-(methylamino)-2-phenylethyl]-3-oxobutanamide
SMILESCN[C@@H](Cc1ccccc1)NC(=O)CC(C)=O
InChIInChI=1S/C13H18N2O2/c1-10(16)8-13(17)15-12(14-2)9-11-6-4-3-5-7-11/h3-7,12,14H,8-9H2,1-2H3,(H,15,17)/t12-/m1/s1
InChIKeySFGDBFCQZALUBW-GFCCVEGCSA-N
MW234.30 g/mol
LogP0.87
Rot. Bonds6

About N-[(1R)-1-(methylamino)-2-phenylethyl]-3-oxobutanamide

N-[(1R)-1-(methylamino)-2-phenylethyl]-3-oxobutanamide (PubChem CID 137399276) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-[(1R)-1-(methylamino)-2-phenylethyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[(1R)-1-(methylamino)-2-phenylethyl]-3-oxobutanamide
PubChem CID137399276
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN-[(1R)-1-(methylamino)-2-phenylethyl]-3-oxobutanamide
SMILESCN[C@@H](Cc1ccccc1)NC(=O)CC(C)=O
InChIInChI=1S/C13H18N2O2/c1-10(16)8-13(17)15-12(14-2)9-11-6-4-3-5-7-11/h3-7,12,14H,8-9H2,1-2H3,(H,15,17)/t12-/m1/s1
InChIKeySFGDBFCQZALUBW-GFCCVEGCSA-N
XLogP0.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[2-phenyl-1-[(2-phenylacetyl)amino]ethyl]acetamide
CID 71457306
(3R)-3-(methylamino)-4-phenylbutan-2-one
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(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 102304952
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
N-(1-phenylpropan-2-yl)-2-phenylsulfanylacetamide
CID 142934157
(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
CID 121371812
2-(methylamino)-N-(1-phenylbutan-2-yl)acetamide
CID 119766326
N-(1-phenylbutan-2-yl)acetamide
CID 2826983
2-hydroxy-N-(1-phenylpropan-2-yl)acetamide
CID 163342933
N-[(2R)-1-phenylbutan-2-yl]acetamide
CID 778652
(3S)-2-benzyl-3-(methylamino)butanedioic acid
CID 54550537

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(methylamino)-2-phenylethyl]-3-oxobutanamide?
The IUPAC name of N-[(1R)-1-(methylamino)-2-phenylethyl]-3-oxobutanamide (CID 137399276) is N-[(1R)-1-(methylamino)-2-phenylethyl]-3-oxobutanamide.
What is the SMILES notation for N-[(1R)-1-(methylamino)-2-phenylethyl]-3-oxobutanamide?
The canonical SMILES for N-[(1R)-1-(methylamino)-2-phenylethyl]-3-oxobutanamide is CN[C@@H](Cc1ccccc1)NC(=O)CC(C)=O.
What is the InChIKey of N-[(1R)-1-(methylamino)-2-phenylethyl]-3-oxobutanamide?
The InChIKey is SFGDBFCQZALUBW-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10(16)8-13(17)15-12(14-2)9-11-6-4-3-5-7-11/h3-7,12,14H,8-9H2,1-2H3,(H,15,17)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(methylamino)-2-phenylethyl]-3-oxobutanamide?
N-[(1R)-1-(methylamino)-2-phenylethyl]-3-oxobutanamide has a molecular weight of 234.30 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(methylamino)-2-phenylethyl]-3-oxobutanamide is sourced from PubChem (CID 137399276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).