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

C17H23BrN2O — CID 9016492

IUPAC2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide
SMILESCC(C)=CCC[C@H](C)C/C=N\NC(=O)c1ccccc1Br
InChIInChI=1S/C17H23BrN2O/c1-13(2)7-6-8-14(3)11-12-19-20-17(21)15-9-4-5-10-16(15)18/h4-5,7,9-10,12,14H,6,8,11H2,1-3H3,(H,20,21)/b19-12-/t14-/m0/s1
InChIKeyDVVZFIMAUTVXOR-YQNUULROSA-N
MW351.29 g/mol
LogP4.94
Rot. Bonds7

About 2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide

2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide (PubChem CID 9016492) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide
PubChem CID9016492
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide
SMILESCC(C)=CCC[C@H](C)C/C=N\NC(=O)c1ccccc1Br
InChIInChI=1S/C17H23BrN2O/c1-13(2)7-6-8-14(3)11-12-19-20-17(21)15-9-4-5-10-16(15)18/h4-5,7,9-10,12,14H,6,8,11H2,1-3H3,(H,20,21)/b19-12-/t14-/m0/s1
InChIKeyDVVZFIMAUTVXOR-YQNUULROSA-N
XLogP4.94
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide (CID 9016492) is 2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide is CC(C)=CCC[C@H](C)C/C=N\NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide?
The InChIKey is DVVZFIMAUTVXOR-YQNUULROSA-N. The full InChI is InChI=1S/C17H23BrN2O/c1-13(2)7-6-8-14(3)11-12-19-20-17(21)15-9-4-5-10-16(15)18/h4-5,7,9-10,12,14H,6,8,11H2,1-3H3,(H,20,21)/b19-12-/t14-/m0/s1.
What are the key properties of 2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide?
2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide has a molecular weight of 351.29 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide is sourced from PubChem (CID 9016492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).