4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine

C20H34N2 — CID 123405820

IUPAC4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine
SMILESCC(C)/N=C1\C=CC(C2CCCNC(C)(C)C2)=CC(C)(C)C1
InChIInChI=1S/C20H34N2/c1-15(2)22-18-10-9-17(12-19(3,4)14-18)16-8-7-11-21-20(5,6)13-16/h9-10,12,15-16,21H,7-8,11,13-14H2,1-6H3/b22-18+
InChIKeyHHQQCLRFNJDOFN-RELWKKBWSA-N
MW302.51 g/mol
LogP4.92
Rot. Bonds2

About 4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine

4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine (PubChem CID 123405820) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine.

Molecular Properties

Compound Name4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine
PubChem CID123405820
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Name4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine
SMILESCC(C)/N=C1\C=CC(C2CCCNC(C)(C)C2)=CC(C)(C)C1
InChIInChI=1S/C20H34N2/c1-15(2)22-18-10-9-17(12-19(3,4)14-18)16-8-7-11-21-20(5,6)13-16/h9-10,12,15-16,21H,7-8,11,13-14H2,1-6H3/b22-18+
InChIKeyHHQQCLRFNJDOFN-RELWKKBWSA-N
XLogP4.92
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine with MolForge

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Related Compounds

N-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine
CID 123967000

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine?
The IUPAC name of 4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine (CID 123405820) is 4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine.
What is the SMILES notation for 4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine?
The canonical SMILES for 4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine is CC(C)/N=C1\C=CC(C2CCCNC(C)(C)C2)=CC(C)(C)C1.
What is the InChIKey of 4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine?
The InChIKey is HHQQCLRFNJDOFN-RELWKKBWSA-N. The full InChI is InChI=1S/C20H34N2/c1-15(2)22-18-10-9-17(12-19(3,4)14-18)16-8-7-11-21-20(5,6)13-16/h9-10,12,15-16,21H,7-8,11,13-14H2,1-6H3/b22-18+.
What are the key properties of 4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine?
4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine has a molecular weight of 302.51 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylazepan-4-yl)-6,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine is sourced from PubChem (CID 123405820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).