1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone

C17H19NO — CID 143288649

IUPAC1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone
SMILESCC(=O)C1=C(/N=C(\C)C2=CCC=CC=C2)CCC=C1
InChIInChI=1S/C17H19NO/c1-13(15-9-5-3-4-6-10-15)18-17-12-8-7-11-16(17)14(2)19/h3-5,7,9-11H,6,8,12H2,1-2H3/b18-13+
InChIKeyPHXRTULTDGTTCJ-QGOAFFKASA-N
MW253.34 g/mol
LogP4.08
Rot. Bonds3

About 1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone

1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone (PubChem CID 143288649) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone
PubChem CID143288649
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone
SMILESCC(=O)C1=C(/N=C(\C)C2=CCC=CC=C2)CCC=C1
InChIInChI=1S/C17H19NO/c1-13(15-9-5-3-4-6-10-15)18-17-12-8-7-11-16(17)14(2)19/h3-5,7,9-11H,6,8,12H2,1-2H3/b18-13+
InChIKeyPHXRTULTDGTTCJ-QGOAFFKASA-N
XLogP4.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone 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

1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane
CID 143873374
1-(4-cyclohepta-1,4,6-trien-1-ylphenyl)ethanone
CID 143363628
N-cyclohepta-1,4,6-trien-1-ylacetamide
CID 142183927
1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid
CID 159281532
1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 144689388
1-cyclohexa-1,4,5-trien-1-ylethanone
CID 147577852
acetic acid;bis(cyclopenta-1,3-diene)
CID 67827071
(1E,5Z,7Z)-2-methylcycloocta-1,5,7-triene-1-carboxamide
CID 138613045
N-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride
CID 163629393
di(cyclohexa-1,5-dien-1-yl)methanone;ethane
CID 144664025
3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid
CID 142877408
2-cyclohepta-1,4-dien-1-ylcyclohepta-1,3,5-triene
CID 172998044

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone?
The IUPAC name of 1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone (CID 143288649) is 1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone.
What is the SMILES notation for 1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone?
The canonical SMILES for 1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone is CC(=O)C1=C(/N=C(\C)C2=CCC=CC=C2)CCC=C1.
What is the InChIKey of 1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone?
The InChIKey is PHXRTULTDGTTCJ-QGOAFFKASA-N. The full InChI is InChI=1S/C17H19NO/c1-13(15-9-5-3-4-6-10-15)18-17-12-8-7-11-16(17)14(2)19/h3-5,7,9-11H,6,8,12H2,1-2H3/b18-13+.
What are the key properties of 1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone?
1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone has a molecular weight of 253.34 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-cyclohepta-1,4,6-trien-1-ylethylideneamino)cyclohexa-1,5-dien-1-yl]ethanone is sourced from PubChem (CID 143288649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).