ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate

C18H26N2O6 — CID 129449329

IUPACethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate
SMILESCCOC(=O)[C@@H](CC)C(C)=NNC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H26N2O6/c1-7-13(18(22)26-8-2)11(3)19-20-17(21)12-9-14(23-4)16(25-6)15(10-12)24-5/h9-10,13H,7-8H2,1-6H3,(H,20,21)/t13-/m0/s1
InChIKeyHHAKEXPPOROJRZ-ZDUSSCGKSA-N
MW366.41 g/mol
LogP2.41
Rot. Bonds9

About ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate

ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate (PubChem CID 129449329) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate
PubChem CID129449329
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Nameethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate
SMILESCCOC(=O)[C@@H](CC)C(C)=NNC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H26N2O6/c1-7-13(18(22)26-8-2)11(3)19-20-17(21)12-9-14(23-4)16(25-6)15(10-12)24-5/h9-10,13H,7-8H2,1-6H3,(H,20,21)/t13-/m0/s1
InChIKeyHHAKEXPPOROJRZ-ZDUSSCGKSA-N
XLogP2.41
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate
CID 3256657
ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
CID 7104050
ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate
CID 7375400
3,4,5-trimethoxy-N-(5-methylhexan-2-ylideneamino)benzamide
CID 3995777
N-[(Z)-2-ethylbutylideneamino]-3,4,5-trimethoxybenzamide
CID 9231940
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497
3,4,5-trimethoxy-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]benzamide
CID 9231843
3,4,5-trimethoxy-N-(propylideneamino)benzamide
CID 3317143
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide
CID 9466612
N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 3496724
ethyl 2-benzamido-2-(3,4,5-trimethoxyphenyl)acetate
CID 134847437

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate?
The IUPAC name of ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate (CID 129449329) is ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate is CCOC(=O)[C@@H](CC)C(C)=NNC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate?
The InChIKey is HHAKEXPPOROJRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-7-13(18(22)26-8-2)11(3)19-20-17(21)12-9-14(23-4)16(25-6)15(10-12)24-5/h9-10,13H,7-8H2,1-6H3,(H,20,21)/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate?
ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate has a molecular weight of 366.41 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate is sourced from PubChem (CID 129449329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).