N-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide

C13H17N3O4 — CID 86581901

IUPACN-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide
SMILESCc1ccccc1NC(=O)CCC(=O)NCC(=O)NO
InChIInChI=1S/C13H17N3O4/c1-9-4-2-3-5-10(9)15-12(18)7-6-11(17)14-8-13(19)16-20/h2-5,20H,6-8H2,1H3,(H,14,17)(H,15,18)(H,16,19)
InChIKeyZQLLTHLKRXEDAC-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.34
Rot. Bonds6

About N-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide

N-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide (PubChem CID 86581901) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide.

Molecular Properties

Compound NameN-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide
PubChem CID86581901
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide
SMILESCc1ccccc1NC(=O)CCC(=O)NCC(=O)NO
InChIInChI=1S/C13H17N3O4/c1-9-4-2-3-5-10(9)15-12(18)7-6-11(17)14-8-13(19)16-20/h2-5,20H,6-8H2,1H3,(H,14,17)(H,15,18)(H,16,19)
InChIKeyZQLLTHLKRXEDAC-UHFFFAOYSA-N
XLogP0.34
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid
CID 82042572
2-amino-N-[2-(2-methylanilino)-2-oxoethyl]acetamide
CID 60848997
N-[2-(2-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 2224642
N'-(2-methylphenyl)-N-prop-2-enylbutanediamide
CID 571935
methyl N-[2-(2-methylanilino)-2-oxoethyl]carbamate
CID 112996068
2-methyl-N-[2-(2-methylanilino)-2-oxoethyl]benzamide
CID 21383192
4-hydroxy-N-(2-methylphenyl)pentanamide
CID 79017195
3-(dimethylamino)-N-(2-methylphenyl)propanamide
CID 89469008
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
N'-(2-bromophenyl)-N-(2-methylphenyl)propanediamide
CID 108952966
11-bromo-N-(2-methylphenyl)undecanamide
CID 51058287

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide?
The IUPAC name of N-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide (CID 86581901) is N-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide.
What is the SMILES notation for N-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide?
The canonical SMILES for N-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide is Cc1ccccc1NC(=O)CCC(=O)NCC(=O)NO.
What is the InChIKey of N-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide?
The InChIKey is ZQLLTHLKRXEDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-4-2-3-5-10(9)15-12(18)7-6-11(17)14-8-13(19)16-20/h2-5,20H,6-8H2,1H3,(H,14,17)(H,15,18)(H,16,19).
What are the key properties of N-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide?
N-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide has a molecular weight of 279.30 g/mol, XLogP of 0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxyamino)-2-oxoethyl]-N'-(2-methylphenyl)butanediamide is sourced from PubChem (CID 86581901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).