methyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate

C24H39N3O3 — CID 23749429

IUPACmethyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate
SMILESCCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)OC)cc1
InChIInChI=1S/C24H39N3O3/c1-4-6-18-27(19-7-5-2)22-16-14-21(15-17-22)20-25-26-23(28)12-10-8-9-11-13-24(29)30-3/h14-17,20H,4-13,18-19H2,1-3H3,(H,26,28)/b25-20+
InChIKeyJJIMBDNIMAZALI-LKUDQCMESA-N
MW417.59 g/mol
LogP5.06
Rot. Bonds16

About methyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate

methyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate (PubChem CID 23749429) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is methyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate
PubChem CID23749429
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Namemethyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate
SMILESCCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)OC)cc1
InChIInChI=1S/C24H39N3O3/c1-4-6-18-27(19-7-5-2)22-16-14-21(15-17-22)20-25-26-23(28)12-10-8-9-11-13-24(29)30-3/h14-17,20H,4-13,18-19H2,1-3H3,(H,26,28)/b25-20+
InChIKeyJJIMBDNIMAZALI-LKUDQCMESA-N
XLogP5.06
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate with MolForge

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Related Compounds

N-[[4-(diethylamino)phenyl]methylideneamino]octanamide
CID 3333467
methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate
CID 23864470
N-[(4-methoxyphenyl)methylideneamino]nonanamide
CID 4175341
methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate
CID 98298248
N-[(E)-(4-methylphenyl)methylideneamino]octanamide
CID 6042307
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]hexanediamide
CID 92856210
N-[(E)-[4-(dibutylamino)phenyl]methylideneamino]-4-hydroxybenzamide
CID 170647559
N-[(4-butoxyphenyl)methylideneamino]dodecanamide
CID 3705573
N-[(4-ethylphenyl)methylideneamino]heptanamide
CID 4107938
methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate
CID 23976256
N-[(E)-benzylideneamino]heptanamide
CID 6083821
N-(benzylideneamino)decanamide
CID 3430585

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate?
The IUPAC name of methyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate (CID 23749429) is methyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate?
The canonical SMILES for methyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate is CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)OC)cc1.
What is the InChIKey of methyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate?
The InChIKey is JJIMBDNIMAZALI-LKUDQCMESA-N. The full InChI is InChI=1S/C24H39N3O3/c1-4-6-18-27(19-7-5-2)22-16-14-21(15-17-22)20-25-26-23(28)12-10-8-9-11-13-24(29)30-3/h14-17,20H,4-13,18-19H2,1-3H3,(H,26,28)/b25-20+.
What are the key properties of methyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate?
methyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate has a molecular weight of 417.59 g/mol, XLogP of 5.06, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate is sourced from PubChem (CID 23749429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).