ethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate

C19H27N3O4 — CID 7269735

IUPACethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)/C(C)=N\NC(=O)CCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C19H27N3O4/c1-6-26-19(25)14(4)15(5)21-22-18(24)10-9-17(23)20-16-11-12(2)7-8-13(16)3/h7-8,11,14H,6,9-10H2,1-5H3,(H,20,23)(H,22,24)/b21-15-/t14-/m1/s1
InChIKeyMQIGXIUEQKDHKG-PKJRHQKLSA-N
MW361.44 g/mol
LogP2.71
Rot. Bonds8

About ethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate

ethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate (PubChem CID 7269735) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate
PubChem CID7269735
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nameethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)/C(C)=N\NC(=O)CCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C19H27N3O4/c1-6-26-19(25)14(4)15(5)21-22-18(24)10-9-17(23)20-16-11-12(2)7-8-13(16)3/h7-8,11,14H,6,9-10H2,1-5H3,(H,20,23)(H,22,24)/b21-15-/t14-/m1/s1
InChIKeyMQIGXIUEQKDHKG-PKJRHQKLSA-N
XLogP2.71
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate
CID 4659588
N-(2,5-dimethylphenyl)-N'-(1-phenylbutylideneamino)butanediamide
CID 3323455
4-amino-N-(2,5-dimethylphenyl)pentanamide;hydrochloride
CID 120558604
N-(2,5-dimethylphenyl)-N'-[(E)-1-(4-hydroxyphenyl)propylideneamino]butanediamide
CID 135560229
5-amino-N-(2,5-dimethylphenyl)-4-methylpentanamide
CID 82683861
N'-[1-(2,4-dihydroxyphenyl)ethylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3677655
N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3604245
N-(2,5-dimethylphenyl)-4-oxo-4-(2-tetradecanoylhydrazinyl)butanamide
CID 54792025
2-methoxyethyl 4-(2,5-dimethylanilino)-4-oxobutanoate
CID 17339054
3-amino-N-(2,5-dimethylphenyl)butanamide
CID 60835673
N-(2,5-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide
CID 3289300
N-(2,5-dimethylphenyl)-3-(dipropylamino)propanamide
CID 109033115

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate?
The IUPAC name of ethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate (CID 7269735) is ethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate.
What is the SMILES notation for ethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate?
The canonical SMILES for ethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate is CCOC(=O)[C@H](C)/C(C)=N\NC(=O)CCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of ethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate?
The InChIKey is MQIGXIUEQKDHKG-PKJRHQKLSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-6-26-19(25)14(4)15(5)21-22-18(24)10-9-17(23)20-16-11-12(2)7-8-13(16)3/h7-8,11,14H,6,9-10H2,1-5H3,(H,20,23)(H,22,24)/b21-15-/t14-/m1/s1.
What are the key properties of ethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate?
ethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate has a molecular weight of 361.44 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3Z)-3-[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]-2-methylbutanoate is sourced from PubChem (CID 7269735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).