(3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide

C28H45FN2O2 — CID 144747578

About (3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide

(3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747578) has the molecular formula C28H45FN2O2 and a molecular weight of 460.68 g/mol. Its IUPAC name is (3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: (3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 144747578
• Molecular Formula: C28H45FN2O2
• Molecular Weight: 460.68 g/mol
• Exact Mass: 460.35
• IUPAC Name: (3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
• SMILES: C=c1ccc(C(=O)NCC(CCCC(C)F)OC2CCC2)c(CC)/c1=C/N(C)CC(C)CC
• InChI: InChI=1S/C28H45FN2O2/c1-7-20(3)18-31(6)19-27-21(4)15-16-26(25(27)8-2)28(32)30-17-24(14-9-11-22(5)29)33-23-12-10-13-23/h15-16,19-20,22-24H,4,7-14,17-18H2,1-3,5-6H3,(H,30,32)/b27-19+
• InChIKey: AXAOCWKKWMQCGO-ZXVVBBHZSA-N
• XLogP: 4.57
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.68
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of (3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (CID 144747578) is (3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for (3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for (3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCC(CCCC(C)F)OC2CCC2)c(CC)/c1=C/N(C)CC(C)CC.

What is the InChIKey of (3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?

The InChIKey is AXAOCWKKWMQCGO-ZXVVBBHZSA-N. The full InChI is InChI=1S/C28H45FN2O2/c1-7-20(3)18-31(6)19-27-21(4)15-16-26(25(27)8-2)28(32)30-17-24(14-9-11-22(5)29)33-23-12-10-13-23/h15-16,19-20,22-24H,4,7-14,17-18H2,1-3,5-6H3,(H,30,32)/b27-19+.

What are the key properties of (3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?

(3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 460.68 g/mol, XLogP of 4.57, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).