3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide

C21H24N4O3 — CID 4173846

IUPAC3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide
SMILESCCc1ccc(NC(=O)C(=O)NNC(C)=CC(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C21H24N4O3/c1-4-16-8-10-17(11-9-16)23-20(27)21(28)25-24-15(3)13-19(26)22-18-7-5-6-14(2)12-18/h5-13,24H,4H2,1-3H3,(H,22,26)(H,23,27)(H,25,28)
InChIKeyFPKWISNFSHNOFH-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.66
Rot. Bonds6

About 3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide

3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide (PubChem CID 4173846) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide.

Molecular Properties

Compound Name3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide
PubChem CID4173846
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide
SMILESCCc1ccc(NC(=O)C(=O)NNC(C)=CC(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C21H24N4O3/c1-4-16-8-10-17(11-9-16)23-20(27)21(28)25-24-15(3)13-19(26)22-18-7-5-6-14(2)12-18/h5-13,24H,4H2,1-3H3,(H,22,26)(H,23,27)(H,25,28)
InChIKeyFPKWISNFSHNOFH-UHFFFAOYSA-N
XLogP2.66
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

N'-(3-bromophenyl)-N-(4-ethylphenyl)oxamide
CID 108522318
2-[2-[(4-ethylphenyl)carbamothioyl]hydrazinyl]-N-(4-methylphenyl)-2-oxoacetamide
CID 9214150
N-(4-ethoxyphenyl)-N'-(3-methylphenyl)oxamide
CID 44996305
3-(4-ethylanilino)-N-(3-methylphenyl)propanamide
CID 109034139
N-(3-hydroxyphenyl)-N'-(3-methylphenyl)oxamide
CID 10445826
N'-(3-bromo-4-methylphenyl)-N-(4-ethylphenyl)oxamide
CID 108986891
N'-(3-methylphenyl)-N-prop-2-enyloxamide
CID 2290778
1-[(4-ethylphenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868172
N-(4-fluorophenyl)-3-[2-[2-(3-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide
CID 4113403
N-(4-ethylphenyl)-N'-(2,4,6-trimethylphenyl)oxamide
CID 45000406
N-(3-methylphenyl)acetamide
CID 10843
2-N-(4-ethylphenyl)-4-N-(3-methylphenyl)pyridine-2,4-dicarboxamide
CID 109091133

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide?
The IUPAC name of 3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide (CID 4173846) is 3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide.
What is the SMILES notation for 3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide?
The canonical SMILES for 3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide is CCc1ccc(NC(=O)C(=O)NNC(C)=CC(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of 3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide?
The InChIKey is FPKWISNFSHNOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-4-16-8-10-17(11-9-16)23-20(27)21(28)25-24-15(3)13-19(26)22-18-7-5-6-14(2)12-18/h5-13,24H,4H2,1-3H3,(H,22,26)(H,23,27)(H,25,28).
What are the key properties of 3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide?
3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide has a molecular weight of 380.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-ethylanilino)-2-oxoacetyl]hydrazinyl]-N-(3-methylphenyl)but-2-enamide is sourced from PubChem (CID 4173846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).