N-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine

C35H58FNO — CID 123593176

IUPACN-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine
SMILESCCCCCCCCOC1=CC(C2C=C(CC)CC(F)C2)CC(C(C)C2CC2)C1NC(C)C1CC=CCC1
InChIInChI=1S/C35H58FNO/c1-5-7-8-9-10-14-19-38-34-24-31(30-20-27(6-2)21-32(36)22-30)23-33(25(3)28-17-18-28)35(34)37-26(4)29-15-12-11-13-16-29/h11-12,20,24-26,28-33,35,37H,5-10,13-19,21-23H2,1-4H3
InChIKeyYYAXUKUIVXLNQZ-UHFFFAOYSA-N
MW527.85 g/mol
LogP9.72
Rot. Bonds15

About N-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine

N-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine (PubChem CID 123593176) has the molecular formula C35H58FNO and a molecular weight of 527.85 g/mol. Its IUPAC name is N-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine.

Molecular Properties

Compound NameN-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine
PubChem CID123593176
Molecular FormulaC35H58FNO
Molecular Weight527.85 g/mol
Exact Mass527.45
IUPAC NameN-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine
SMILESCCCCCCCCOC1=CC(C2C=C(CC)CC(F)C2)CC(C(C)C2CC2)C1NC(C)C1CC=CCC1
InChIInChI=1S/C35H58FNO/c1-5-7-8-9-10-14-19-38-34-24-31(30-20-27(6-2)21-32(36)22-30)23-33(25(3)28-17-18-28)35(34)37-26(4)29-15-12-11-13-16-29/h11-12,20,24-26,28-33,35,37H,5-10,13-19,21-23H2,1-4H3
InChIKeyYYAXUKUIVXLNQZ-UHFFFAOYSA-N
XLogP9.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.85
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

2-butoxy-N-(1-cyclopent-3-en-1-ylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-6-propan-2-ylcyclohexa-2,4-dien-1-amine
CID 123564427
6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine
CID 123747353
6-(2,5-Difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline
CID 123993869
N-[3,4-dihydro-2H-pyran-6-yl-[3-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine
CID 102648859
N-[3,4-dihydro-2H-pyran-6-yl-(3-methylcyclohexyl)methyl]propan-1-amine
CID 102647313
N-[3,4-dihydro-2H-pyran-6-yl-(4-propylcyclohexyl)methyl]propan-1-amine
CID 102647591
N-[3,4-dihydro-2H-pyran-6-yl-(4-propan-2-ylcyclohexyl)methyl]ethanamine
CID 102647593
N-[3,4-dihydro-2H-pyran-6-yl-(4-propan-2-ylcyclohexyl)methyl]propan-1-amine
CID 102647594
N-[3,4-dihydro-2H-pyran-6-yl-(3-ethylcyclohexyl)methyl]propan-1-amine
CID 102647600
N-[(4-butylcyclohexyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine
CID 102648794
3-cyclohexyl-1-(3,4-dihydro-2H-pyran-6-yl)-N-ethylpropan-1-amine
CID 102648836
N-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine
CID 102649136

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine?
The IUPAC name of N-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine (CID 123593176) is N-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine.
What is the SMILES notation for N-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine?
The canonical SMILES for N-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine is CCCCCCCCOC1=CC(C2C=C(CC)CC(F)C2)CC(C(C)C2CC2)C1NC(C)C1CC=CCC1.
What is the InChIKey of N-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine?
The InChIKey is YYAXUKUIVXLNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58FNO/c1-5-7-8-9-10-14-19-38-34-24-31(30-20-27(6-2)21-32(36)22-30)23-33(25(3)28-17-18-28)35(34)37-26(4)29-15-12-11-13-16-29/h11-12,20,24-26,28-33,35,37H,5-10,13-19,21-23H2,1-4H3.
What are the key properties of N-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine?
N-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine has a molecular weight of 527.85 g/mol, XLogP of 9.72, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine is sourced from PubChem (CID 123593176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).