N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

C20H27N3O3 — CID 88863811

IUPACN-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESCC(C)=CCC[C@H](C)C/C=N/NC(=O)c1ccc(/C=C/C(=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)/b12-9+,21-14+/t16-/m0/s1
InChIKeyPJWGUPRSNAQIOS-XNAWMRNOSA-N
MW357.45 g/mol
LogP3.69
Rot. Bonds9

About N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (PubChem CID 88863811) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
PubChem CID88863811
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESCC(C)=CCC[C@H](C)C/C=N/NC(=O)c1ccc(/C=C/C(=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)/b12-9+,21-14+/t16-/m0/s1
InChIKeyPJWGUPRSNAQIOS-XNAWMRNOSA-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'}

Analyze N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide
CID 9070857
2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide
CID 9016492
N'-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N-(4-methylphenyl)oxamide
CID 9180117
N-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177014
4-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-phenylphenyl)methylideneamino]benzamide
CID 123393502
N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
CID 9061052
N-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88863764
N-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88863853
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-enyl]benzamide
CID 89119525
2-[(E)-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 88862031
N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465130
cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate
CID 87530080

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (CID 88863811) is N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is CC(C)=CCC[C@H](C)C/C=N/NC(=O)c1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The InChIKey is PJWGUPRSNAQIOS-XNAWMRNOSA-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)/b12-9+,21-14+/t16-/m0/s1.
What are the key properties of N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-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-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 88863811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).