(E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide

C13H15N3O4 — CID 86581898

IUPAC(E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide
SMILESCc1cccc(NC(=O)/C=C/C(=O)NCC(=O)NO)c1
InChIInChI=1S/C13H15N3O4/c1-9-3-2-4-10(7-9)15-12(18)6-5-11(17)14-8-13(19)16-20/h2-7,20H,8H2,1H3,(H,14,17)(H,15,18)(H,16,19)/b6-5+
InChIKeyGVSFNLDMMDNYKK-AATRIKPKSA-N
MW277.28 g/mol
LogP0.11
Rot. Bonds5

About (E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide

(E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide (PubChem CID 86581898) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is (E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide
PubChem CID86581898
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name(E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide
SMILESCc1cccc(NC(=O)/C=C/C(=O)NCC(=O)NO)c1
InChIInChI=1S/C13H15N3O4/c1-9-3-2-4-10(7-9)15-12(18)6-5-11(17)14-8-13(19)16-20/h2-7,20H,8H2,1H3,(H,14,17)(H,15,18)(H,16,19)/b6-5+
InChIKeyGVSFNLDMMDNYKK-AATRIKPKSA-N
XLogP0.11
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9341605
1-hydroxy-3-(3-methylphenyl)urea
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(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42765986
N-(3-fluorophenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 772239
3,5-dimethyl-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 26537864
(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064
N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 2968363
N-[2-(4-bromoanilino)-2-oxoethyl]-N'-(3-methylphenyl)oxamide
CID 3910644
2-[(3-methylphenyl)carbamoylamino]acetamide
CID 47122532
(E)-3-(4-aminophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 84551872
3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692427
(2E,4E)-N-(3-methylphenyl)-5-phenylpenta-2,4-dienamide
CID 56640990

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide?
The IUPAC name of (E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide (CID 86581898) is (E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide.
What is the SMILES notation for (E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide?
The canonical SMILES for (E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide is Cc1cccc(NC(=O)/C=C/C(=O)NCC(=O)NO)c1.
What is the InChIKey of (E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide?
The InChIKey is GVSFNLDMMDNYKK-AATRIKPKSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-9-3-2-4-10(7-9)15-12(18)6-5-11(17)14-8-13(19)16-20/h2-7,20H,8H2,1H3,(H,14,17)(H,15,18)(H,16,19)/b6-5+.
What are the key properties of (E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide?
(E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide has a molecular weight of 277.28 g/mol, XLogP of 0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide is sourced from PubChem (CID 86581898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).