N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide

C13H19N3O2 — CID 55101948

IUPACN-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide
SMILESCCC(C(=O)NCC/C(N)=N/O)c1ccccc1
InChIInChI=1S/C13H19N3O2/c1-2-11(10-6-4-3-5-7-10)13(17)15-9-8-12(14)16-18/h3-7,11,18H,2,8-9H2,1H3,(H2,14,16)(H,15,17)
InChIKeyLMPBVKPVHNOEFE-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.43
Rot. Bonds6

About N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide (PubChem CID 55101948) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide
PubChem CID55101948
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide
SMILESCCC(C(=O)NCC/C(N)=N/O)c1ccccc1
InChIInChI=1S/C13H19N3O2/c1-2-11(10-6-4-3-5-7-10)13(17)15-9-8-12(14)16-18/h3-7,11,18H,2,8-9H2,1H3,(H2,14,16)(H,15,17)
InChIKeyLMPBVKPVHNOEFE-UHFFFAOYSA-N
XLogP1.43
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.43
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

N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-phenylbutanamide
CID 76952952
N-(2-bromoethyl)-2-phenylbutanamide
CID 4632577
(2-phenylbutanoylamino)urea
CID 63946462
N-(4-aminopentyl)-2-phenylbutanamide
CID 106122519
(2S)-2-phenyl-N-(3-phenylpropyl)butanamide
CID 2300118
(2R)-2-phenylbutanamide
CID 139147476
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylbutanamide
CID 61018971
N-[2-(2-phenylbutanoylamino)ethyl]cyclopropanecarboxamide
CID 47111718
(2S)-N-ethoxy-2-phenylbutanamide
CID 94018307
N'-hydroxy-3-(2-phenylpropylamino)propanimidamide
CID 104591633
N-[(1-hydroxycyclobutyl)methyl]-2-phenylbutanamide
CID 115643598
4-methyl-5-(2-phenylbutanoylamino)pentanoic acid
CID 82017105

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide (CID 55101948) is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide is CCC(C(=O)NCC/C(N)=N/O)c1ccccc1.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide?
The InChIKey is LMPBVKPVHNOEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-11(10-6-4-3-5-7-10)13(17)15-9-8-12(14)16-18/h3-7,11,18H,2,8-9H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide?
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide has a molecular weight of 249.31 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide is sourced from PubChem (CID 55101948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).