2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate

C20H22N2O4 — CID 4946923

IUPAC2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate
SMILESCc1cccc(C(=O)NNC(=O)CCC(=O)OCCc2ccccc2)c1
InChIInChI=1S/C20H22N2O4/c1-15-6-5-9-17(14-15)20(25)22-21-18(23)10-11-19(24)26-13-12-16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3,(H,21,23)(H,22,25)
InChIKeyVYGOPKYUUVIMGH-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.32
Rot. Bonds7

About 2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate

2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate (PubChem CID 4946923) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate
PubChem CID4946923
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate
SMILESCc1cccc(C(=O)NNC(=O)CCC(=O)OCCc2ccccc2)c1
InChIInChI=1S/C20H22N2O4/c1-15-6-5-9-17(14-15)20(25)22-21-18(23)10-11-19(24)26-13-12-16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3,(H,21,23)(H,22,25)
InChIKeyVYGOPKYUUVIMGH-UHFFFAOYSA-N
XLogP2.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate
CID 5119710
2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17252546
2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4946919
2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4947014
3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate
CID 4934519
N'-[2-(3-methylphenoxy)acetyl]-3-(2-phenoxyethoxy)benzohydrazide
CID 4955104
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17197716
3-methyl-N'-octanoylbenzohydrazide
CID 2218282
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
butyl 3-[2-(3-methylbenzoyl)hydrazinyl]propanoate
CID 42631180
3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate
CID 54781205
2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4947565

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate (CID 4946923) is 2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate is Cc1cccc(C(=O)NNC(=O)CCC(=O)OCCc2ccccc2)c1.
What is the InChIKey of 2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate?
The InChIKey is VYGOPKYUUVIMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-15-6-5-9-17(14-15)20(25)22-21-18(23)10-11-19(24)26-13-12-16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3,(H,21,23)(H,22,25).
What are the key properties of 2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate?
2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate has a molecular weight of 354.41 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate is sourced from PubChem (CID 4946923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).