N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide

C12H17N3O2 — CID 76947565

IUPACN-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCC(N)=NO)cc1
InChIInChI=1S/C12H17N3O2/c1-9-4-6-10(7-5-9)12(16)14-8-2-3-11(13)15-17/h4-7,17H,2-3,8H2,1H3,(H2,13,15)(H,14,16)
InChIKeyKQRSPKQNRZZKDR-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.25
Rot. Bonds5

About N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide

N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide (PubChem CID 76947565) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide
PubChem CID76947565
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCC(N)=NO)cc1
InChIInChI=1S/C12H17N3O2/c1-9-4-6-10(7-5-9)12(16)14-8-2-3-11(13)15-17/h4-7,17H,2-3,8H2,1H3,(H2,13,15)(H,14,16)
InChIKeyKQRSPKQNRZZKDR-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[(4-amino-4-hydroxyiminobutyl)amino]ethyl]-4-methylbenzamide
CID 77027007
N-[2-[(5-amino-5-hydroxyiminopentyl)amino]ethyl]-4-methylbenzamide
CID 77026876
N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide
CID 62666220
N-(5-amino-5-hydroxyiminopentyl)-3,4-dimethylbenzamide
CID 77036912
1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea
CID 76953357
4-methyl-N-(4-oxopentyl)benzamide
CID 86117000
N-[(4Z)-4-amino-4-hydroxyiminobutyl]-2-(2,5-dimethylphenyl)acetamide
CID 55102069
N-(5-amino-5-hydroxyiminopentyl)-2-hydroxy-4-methylbenzamide
CID 77036728
N-(5-amino-5-hydroxyiminopentyl)-3-hydroxy-4-methoxybenzamide
CID 79733246
N'-hydroxy-4-(4-methylanilino)butanimidamide
CID 77025485
N-[(4E)-4-amino-4-hydroxyiminobutyl]-2-oxo-1H-pyridine-4-carboxamide
CID 114039851
N-[2-[(1-amino-1-hydroxyiminopentan-3-yl)amino]ethyl]-4-methylbenzamide
CID 77026878

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide (CID 76947565) is N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide is Cc1ccc(C(=O)NCCCC(N)=NO)cc1.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide?
The InChIKey is KQRSPKQNRZZKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-4-6-10(7-5-9)12(16)14-8-2-3-11(13)15-17/h4-7,17H,2-3,8H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide?
N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide has a molecular weight of 235.29 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide is sourced from PubChem (CID 76947565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).