3-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide

C12H17N3O2 — CID 77052028

IUPAC3-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide
SMILESCCc1ccccc1CNC(=O)CC(N)=NO
InChIInChI=1S/C12H17N3O2/c1-2-9-5-3-4-6-10(9)8-14-12(16)7-11(13)15-17/h3-6,17H,2,7-8H2,1H3,(H2,13,15)(H,14,16)
InChIKeyYBZXGJMUVYPUQK-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.00
Rot. Bonds5

About 3-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide

3-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide (PubChem CID 77052028) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide.

Molecular Properties

Compound Name3-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide
PubChem CID77052028
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide
SMILESCCc1ccccc1CNC(=O)CC(N)=NO
InChIInChI=1S/C12H17N3O2/c1-2-9-5-3-4-6-10(9)8-14-12(16)7-11(13)15-17/h3-6,17H,2,7-8H2,1H3,(H2,13,15)(H,14,16)
InChIKeyYBZXGJMUVYPUQK-UHFFFAOYSA-N
XLogP1.00
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.00
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

(3Z)-3-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-hydroxyiminopropanamide
CID 106014338
3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide
CID 79756212
3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide
CID 77052068
4-amino-N-[(2-ethylphenyl)methyl]-3-methylbutanamide
CID 81079151
N-[(2-ethylphenyl)methyl]-2-methylpropanamide
CID 64694185
ethane;N-[(2-ethylphenyl)methyl]acetamide
CID 142489172
N-[(2-ethylphenyl)methyl]-2-propan-2-yloxyacetamide
CID 112692670
ethane;1-[(2-ethylphenyl)methyl]-3-methylurea
CID 142017164
2-[(2-ethylphenyl)methylamino]acetamide
CID 62392428
3-amino-3-hydroxyimino-N-[2-(trifluoromethyl)phenyl]propanamide
CID 57365498
3-[(2-ethylphenyl)methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77052059
N-carbamoyl-2-[(2-ethylphenyl)methylamino]acetamide
CID 64681372

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide?
The IUPAC name of 3-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide (CID 77052028) is 3-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide.
What is the SMILES notation for 3-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide?
The canonical SMILES for 3-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide is CCc1ccccc1CNC(=O)CC(N)=NO.
What is the InChIKey of 3-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide?
The InChIKey is YBZXGJMUVYPUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-9-5-3-4-6-10(9)8-14-12(16)7-11(13)15-17/h3-6,17H,2,7-8H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of 3-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide?
3-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide has a molecular weight of 235.29 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide is sourced from PubChem (CID 77052028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).