4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide

C17H25N3O — CID 9070857

IUPAC4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide
SMILESCC(C)=CCC[C@H](C)C/C=N\NC(=O)c1ccc(N)cc1
InChIInChI=1S/C17H25N3O/c1-13(2)5-4-6-14(3)11-12-19-20-17(21)15-7-9-16(18)10-8-15/h5,7-10,12,14H,4,6,11,18H2,1-3H3,(H,20,21)/b19-12-/t14-/m0/s1
InChIKeyHWIGNAUPKPJFMC-YQNUULROSA-N
MW287.41 g/mol
LogP3.76
Rot. Bonds7

About 4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide

4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide (PubChem CID 9070857) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide
PubChem CID9070857
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide
SMILESCC(C)=CCC[C@H](C)C/C=N\NC(=O)c1ccc(N)cc1
InChIInChI=1S/C17H25N3O/c1-13(2)5-4-6-14(3)11-12-19-20-17(21)15-7-9-16(18)10-8-15/h5,7-10,12,14H,4,6,11,18H2,1-3H3,(H,20,21)/b19-12-/t14-/m0/s1
InChIKeyHWIGNAUPKPJFMC-YQNUULROSA-N
XLogP3.76
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88863811
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
N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
CID 9061052
4-amino-N-[(Z)-3-phenylpropylideneamino]benzamide
CID 9070990
N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465130
4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 98297741
4-bromo-N-[(Z)-butylideneamino]benzamide
CID 6262530
4-amino-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 136742442
4-chloro-N-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]benzamide
CID 129460373
3,7-dimethyl-N-pyridin-2-yloct-6-en-1-imine
CID 139678117

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide?
The IUPAC name of 4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide (CID 9070857) is 4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide.
What is the SMILES notation for 4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide?
The canonical SMILES for 4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide is CC(C)=CCC[C@H](C)C/C=N\NC(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide?
The InChIKey is HWIGNAUPKPJFMC-YQNUULROSA-N. The full InChI is InChI=1S/C17H25N3O/c1-13(2)5-4-6-14(3)11-12-19-20-17(21)15-7-9-16(18)10-8-15/h5,7-10,12,14H,4,6,11,18H2,1-3H3,(H,20,21)/b19-12-/t14-/m0/s1.
What are the key properties of 4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide?
4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide has a molecular weight of 287.41 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide is sourced from PubChem (CID 9070857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).