4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane

C23H37N — CID 142607258

IUPAC4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane
SMILESCC.CC.CC1=CC(C)(C)/C=C\C=C/C1C1=CC(C)(C)C=CC=N1
InChIInChI=1S/C19H25N.2C2H6/c1-15-13-18(2,3)10-7-6-9-16(15)17-14-19(4,5)11-8-12-20-17;2*1-2/h6-14,16H,1-5H3;2*1-2H3/b9-6-,10-7-,15-13?;;
InChIKeyJYJCXXTYYUCBMI-GLEJZOHVSA-N
MW327.56 g/mol
LogP7.30
Rot. Bonds1

About 4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane

4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane (PubChem CID 142607258) has the molecular formula C23H37N and a molecular weight of 327.56 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane
PubChem CID142607258
Molecular FormulaC23H37N
Molecular Weight327.56 g/mol
Exact Mass327.29
IUPAC Name4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane
SMILESCC.CC.CC1=CC(C)(C)/C=C\C=C/C1C1=CC(C)(C)C=CC=N1
InChIInChI=1S/C19H25N.2C2H6/c1-15-13-18(2,3)10-7-6-9-16(15)17-14-19(4,5)11-8-12-20-17;2*1-2/h6-14,16H,1-5H3;2*1-2H3/b9-6-,10-7-,15-13?;;
InChIKeyJYJCXXTYYUCBMI-GLEJZOHVSA-N
XLogP7.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.56
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane with MolForge

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Related Compounds

(2Z,4Z,6Z)-2,3-di(propan-2-yl)azocine
CID 58763085
5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine
CID 91247471
(2E)-2-[(3Z)-hexa-3,5-dien-2-ylidene]-3,4-dimethyl-3H-pyridine
CID 117904067
8-Tert-butyl-4-methyl-3,4-dihydroazocine
CID 123290206
8-Propan-2-ylcyclohepta[b]pyridine
CID 123317223
N-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine
CID 123868508
3-Ethylidene-2-(3-methylbutylidene)pyridine
CID 123879305
3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine
CID 123926639
3-Methyl-8-azabicyclo[5.4.1]dodeca-1,3,4,6,8,10-hexaene
CID 124014255
2-methyl-N-[(5S)-5-methyl-3-propan-2-ylcyclohepta-1,3,6-trien-1-yl]propan-1-imine
CID 130223757
N-[(3Z)-5-methylhepta-1,3-dien-4-yl]prop-2-en-1-imine
CID 130246564
4,8,8-Trimethylcyclohepta[b]pyridine
CID 132151204

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane?
The IUPAC name of 4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane (CID 142607258) is 4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane.
What is the SMILES notation for 4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane?
The canonical SMILES for 4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane is CC.CC.CC1=CC(C)(C)/C=C\C=C/C1C1=CC(C)(C)C=CC=N1.
What is the InChIKey of 4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane?
The InChIKey is JYJCXXTYYUCBMI-GLEJZOHVSA-N. The full InChI is InChI=1S/C19H25N.2C2H6/c1-15-13-18(2,3)10-7-6-9-16(15)17-14-19(4,5)11-8-12-20-17;2*1-2/h6-14,16H,1-5H3;2*1-2H3/b9-6-,10-7-,15-13?;;.
What are the key properties of 4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane?
4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane has a molecular weight of 327.56 g/mol, XLogP of 7.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane is sourced from PubChem (CID 142607258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).