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

C28H44FNO — CID 123564427

IUPAC2-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
SMILESCCCCOC1=CC(C2C=C(CC)CC(F)C2)=CC(C(C)C)C1NC(C)C1CC=CC1
InChIInChI=1S/C28H44FNO/c1-6-8-13-31-27-18-24(23-14-21(7-2)15-25(29)16-23)17-26(19(3)4)28(27)30-20(5)22-11-9-10-12-22/h9-10,14,17-20,22-23,25-26,28,30H,6-8,11-13,15-16H2,1-5H3
InChIKeyXEXYWFLSTNCVQZ-UHFFFAOYSA-N
MW429.66 g/mol
LogP7.30
Rot. Bonds10

About 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

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 (PubChem CID 123564427) has the molecular formula C28H44FNO and a molecular weight of 429.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID123564427
Molecular FormulaC28H44FNO
Molecular Weight429.66 g/mol
Exact Mass429.34
IUPAC Name2-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
SMILESCCCCOC1=CC(C2C=C(CC)CC(F)C2)=CC(C(C)C)C1NC(C)C1CC=CC1
InChIInChI=1S/C28H44FNO/c1-6-8-13-31-27-18-24(23-14-21(7-2)15-25(29)16-23)17-26(19(3)4)28(27)30-20(5)22-11-9-10-12-22/h9-10,14,17-20,22-23,25-26,28,30H,6-8,11-13,15-16H2,1-5H3
InChIKeyXEXYWFLSTNCVQZ-UHFFFAOYSA-N
XLogP7.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.66
LogP ≤ 57.30
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 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 with MolForge

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Launch Full Analysis

Related Compounds

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CID 91097016
6-(2-Fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline
CID 123251304
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
10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine
CID 143559740
6-(2-Cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-(2,3,4,5,6,7-hexahydro-1-benzofuran-2-yl)-5-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 156316072
5-cyclohex-2-en-1-yl-3-propan-2-yl-2-(2,3,6,7-tetrahydro-1-benzofuran-2-yl)-2,5-dihydro-1H-pyrrole
CID 156316105
N-[3,4-dihydro-2H-pyran-6-yl-(4-propan-2-ylcyclohexyl)methyl]propan-1-amine
CID 102647594
10-(6-Methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene
CID 143559741

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOC1=CC(C2C=C(CC)CC(F)C2)=CC(C(C)C)C1NC(C)C1CC=CC1.
What is the InChIKey of 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?
The InChIKey is XEXYWFLSTNCVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44FNO/c1-6-8-13-31-27-18-24(23-14-21(7-2)15-25(29)16-23)17-26(19(3)4)28(27)30-20(5)22-11-9-10-12-22/h9-10,14,17-20,22-23,25-26,28,30H,6-8,11-13,15-16H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 429.66 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123564427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).