ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate

C16H22N2O3 — CID 7104050

IUPACethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
SMILESCCOC(=O)[C@@H](CC)C(C)=NNC(=O)c1cccc(C)c1
InChIInChI=1S/C16H22N2O3/c1-5-14(16(20)21-6-2)12(4)17-18-15(19)13-9-7-8-11(3)10-13/h7-10,14H,5-6H2,1-4H3,(H,18,19)/t14-/m0/s1
InChIKeyXPNZNPZITSTAKW-AWEZNQCLSA-N
MW290.36 g/mol
LogP2.69
Rot. Bonds6

About ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate

ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate (PubChem CID 7104050) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
PubChem CID7104050
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
SMILESCCOC(=O)[C@@H](CC)C(C)=NNC(=O)c1cccc(C)c1
InChIInChI=1S/C16H22N2O3/c1-5-14(16(20)21-6-2)12(4)17-18-15(19)13-9-7-8-11(3)10-13/h7-10,14H,5-6H2,1-4H3,(H,18,19)/t14-/m0/s1
InChIKeyXPNZNPZITSTAKW-AWEZNQCLSA-N
XLogP2.69
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3Z)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
CID 6054754
ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate
CID 7375400
ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate
CID 129460363
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497
ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate
CID 129449329
ethyl 2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate
CID 3256657
N-(hexan-2-ylideneamino)-3-methylbenzamide
CID 5109597
ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate
CID 98075591
3-methyl-N-[1-(4-propylphenyl)ethylideneamino]benzamide
CID 4218759
ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate
CID 5088683
3-bromo-N-[1-(3-methylphenyl)ethylideneamino]benzamide
CID 3319660
3-methyl-N-[(3-methyl-1-phenylbutylidene)amino]benzamide
CID 5191997

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate?
The IUPAC name of ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate (CID 7104050) is ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate is CCOC(=O)[C@@H](CC)C(C)=NNC(=O)c1cccc(C)c1.
What is the InChIKey of ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate?
The InChIKey is XPNZNPZITSTAKW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-5-14(16(20)21-6-2)12(4)17-18-15(19)13-9-7-8-11(3)10-13/h7-10,14H,5-6H2,1-4H3,(H,18,19)/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate?
ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate has a molecular weight of 290.36 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate is sourced from PubChem (CID 7104050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).