N-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

C20H27N3O3 — CID 123710240

IUPACN-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESCC(C)=CCCC(C)CC=NNC(=O)c1ccc(C=CC(=O)NO)cc1
InChIInChI=1S/C20H27N3O3/c1-15(2)5-4-6-16(3)13-14-21-22-20(25)18-10-7-17(8-11-18)9-12-19(24)23-26/h5,7-12,14,16,26H,4,6,13H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyPJWGUPRSNAQIOS-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.69
Rot. Bonds9

About N-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

N-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (PubChem CID 123710240) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
PubChem CID123710240
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESCC(C)=CCCC(C)CC=NNC(=O)c1ccc(C=CC(=O)NO)cc1
InChIInChI=1S/C20H27N3O3/c1-15(2)5-4-6-16(3)13-14-21-22-20(25)18-10-7-17(8-11-18)9-12-19(24)23-26/h5,7-12,14,16,26H,4,6,13H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyPJWGUPRSNAQIOS-UHFFFAOYSA-N
XLogP3.69
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

n'-(4-Methylbenzylidene)benzohydrazide
CID 9562978
N'-[(1E)-butylidene]-4-fluorobenzohydrazide
CID 9631287
4-methyl-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]benzohydrazide
CID 9602691
4-Methyl-N'-[(E)-phenylmethylidene]benzohydrazide
CID 5331913
N-[(E)-2-ethylbutylideneamino]-2-fluorobenzamide
CID 9626425
N'-[(1E)-3-phenylpropylidene]benzohydrazide
CID 9592741
N'-((1E)-2,2-dimethylpropylidene)benzohydrazide
CID 11564693
4-Methyl-N'-(4-methylbenzylidene)benzohydrazide
CID 5333148
Benzoic acid, 2-(2-methylpropylidene)hydrazide
CID 112687
4-N-[(E)-(4-tert-butylphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 145965282
N'-((E)-{4-[(E)-(2-Benzoylhydrazono)methyl]phenyl}methylidene)benzohydrazide
CID 6868388
N'-(2-Methylpropylidene)benzohydrazide
CID 9563269

Frequently Asked Questions

What is the IUPAC name of N-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (CID 123710240) is N-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is CC(C)=CCCC(C)CC=NNC(=O)c1ccc(C=CC(=O)NO)cc1.
What is the InChIKey of N-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The InChIKey is PJWGUPRSNAQIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-15(2)5-4-6-16(3)13-14-21-22-20(25)18-10-7-17(8-11-18)9-12-19(24)23-26/h5,7-12,14,16,26H,4,6,13H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of N-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
N-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide has a molecular weight of 357.45 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 123710240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).