N-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide

C13H19N3O2 — CID 76941661

IUPACN-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)NC(C)C(N)=NO
InChIInChI=1S/C13H19N3O2/c1-9-5-3-4-6-11(9)7-8-12(17)15-10(2)13(14)16-18/h3-6,10,18H,7-8H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyMHCHWROJAOEKDM-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.18
Rot. Bonds5

About N-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide

N-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide (PubChem CID 76941661) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide
PubChem CID76941661
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)NC(C)C(N)=NO
InChIInChI=1S/C13H19N3O2/c1-9-5-3-4-6-11(9)7-8-12(17)15-10(2)13(14)16-18/h3-6,10,18H,7-8H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyMHCHWROJAOEKDM-UHFFFAOYSA-N
XLogP1.18
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79011047
(2R)-5-amino-2-[3-(2-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 107830087
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-3-(2-methylphenyl)propanamide
CID 76941574
methyl 2-[3-(2-hydroxyphenyl)propanoylamino]propanoate
CID 60712354
N-(1-bromo-4-methylpentan-2-yl)-3-(2-methylphenyl)propanamide
CID 113274924
3-(2-methylphenyl)-N-(2-methylpropyl)propanamide
CID 63283832
methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate
CID 107273028
N'-(3-aminopropanoyl)-3-(2-methylphenyl)propanehydrazide
CID 94268169
2-[3-(2-aminophenyl)propanoylamino]-N,N-dimethylpropanamide
CID 61466661
3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725941
N-(2-amino-2-hydroxyiminoethyl)-3-(2-methylphenyl)-N-propan-2-ylpropanamide
CID 77044659
N-ethoxy-3-(2-methylphenyl)propanamide
CID 63290155

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide (CID 76941661) is N-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide is Cc1ccccc1CCC(=O)NC(C)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide?
The InChIKey is MHCHWROJAOEKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-5-3-4-6-11(9)7-8-12(17)15-10(2)13(14)16-18/h3-6,10,18H,7-8H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide?
N-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide has a molecular weight of 249.31 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 76941661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).