ethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate

C21H29N3O4 — CID 6134995

IUPACethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate
SMILESCCOC(=O)C(C)/C(C)=N\NC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C21H29N3O4/c1-4-28-21(27)14(2)15(3)23-24-20(26)17-10-12-18(13-11-17)22-19(25)16-8-6-5-7-9-16/h10-14,16H,4-9H2,1-3H3,(H,22,25)(H,24,26)/b23-15-
InChIKeyUSCOAQJCOMCXRC-HAHDFKILSA-N
MW387.48 g/mol
LogP3.51
Rot. Bonds7

About ethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate

ethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate (PubChem CID 6134995) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate
PubChem CID6134995
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nameethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate
SMILESCCOC(=O)C(C)/C(C)=N\NC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C21H29N3O4/c1-4-28-21(27)14(2)15(3)23-24-20(26)17-10-12-18(13-11-17)22-19(25)16-8-6-5-7-9-16/h10-14,16H,4-9H2,1-3H3,(H,22,25)(H,24,26)/b23-15-
InChIKeyUSCOAQJCOMCXRC-HAHDFKILSA-N
XLogP3.51
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.51
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 (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate
CID 40557705
1-N,4-N-bis[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]benzene-1,4-dicarboxamide
CID 3422993
N-[(Z)-1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-ethoxybenzamide
CID 6390821
4-(cyclohexanecarbonylamino)-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 4510434
4-tert-butyl-N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]benzamide
CID 4250285
4-chloro-N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]benzamide
CID 4047404
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
4-(cyclohexanecarbonylamino)-N-propylbenzamide
CID 17218748
4-(cyclohexanecarbonylamino)-N-[(5-methylfuran-2-yl)methylideneamino]benzamide
CID 4510231
N-[(Z)-1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-5-methylfuran-2-carboxamide
CID 6104426
5-bromo-N-[(E)-1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide
CID 27526972
N,N'-bis[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]butanediamide
CID 3344683

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate?
The IUPAC name of ethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate (CID 6134995) is ethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate.
What is the SMILES notation for ethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate?
The canonical SMILES for ethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate is CCOC(=O)C(C)/C(C)=N\NC(=O)c1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of ethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate?
The InChIKey is USCOAQJCOMCXRC-HAHDFKILSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-4-28-21(27)14(2)15(3)23-24-20(26)17-10-12-18(13-11-17)22-19(25)16-8-6-5-7-9-16/h10-14,16H,4-9H2,1-3H3,(H,22,25)(H,24,26)/b23-15-.
What are the key properties of ethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate?
ethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate has a molecular weight of 387.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate is sourced from PubChem (CID 6134995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).