[3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate

C33H41NO2 — CID 143672859

IUPAC[3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate
SMILESC=C1CC(OC(=O)C(CC)(CCCC)c2ccccc2)C1CCNCCc1ccc2ccccc2c1
InChIInChI=1S/C33H41NO2/c1-4-6-20-33(5-2,29-14-8-7-9-15-29)32(35)36-31-23-25(3)30(31)19-22-34-21-18-26-16-17-27-12-10-11-13-28(27)24-26/h7-17,24,30-31,34H,3-6,18-23H2,1-2H3
InChIKeyCFTYEOQVEBVKTK-UHFFFAOYSA-N
MW483.70 g/mol
LogP7.39
Rot. Bonds13

About [3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate

[3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate (PubChem CID 143672859) has the molecular formula C33H41NO2 and a molecular weight of 483.70 g/mol. Its IUPAC name is [3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate.

Molecular Properties

Compound Name[3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate
PubChem CID143672859
Molecular FormulaC33H41NO2
Molecular Weight483.70 g/mol
Exact Mass483.31
IUPAC Name[3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate
SMILESC=C1CC(OC(=O)C(CC)(CCCC)c2ccccc2)C1CCNCCc1ccc2ccccc2c1
InChIInChI=1S/C33H41NO2/c1-4-6-20-33(5-2,29-14-8-7-9-15-29)32(35)36-31-23-25(3)30(31)19-22-34-21-18-26-16-17-27-12-10-11-13-28(27)24-26/h7-17,24,30-31,34H,3-6,18-23H2,1-2H3
InChIKeyCFTYEOQVEBVKTK-UHFFFAOYSA-N
XLogP7.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-naphthalen-2-ylethylamino)propanoic acid
CID 115218333
[(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
CID 88997988
N-(2-naphthalen-2-ylethyl)-2-phenylpropan-2-amine
CID 70273499
2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid
CID 176991491
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
N-(3-naphthalen-2-ylpropyl)-3-phenylpropan-1-amine
CID 67834954
3-butyl-3-phenylheptan-2-one
CID 11776692
4-naphthalen-2-ylbutyl nonyl carbonate
CID 102088379
3-[2-[3-(2-naphthalen-2-ylethoxy)phenyl]ethylamino]propanoic acid
CID 23121301
2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-2-ylbutanoic acid
CID 70339310
2-methyl-N-(2-naphthalen-2-ylethyl)propanamide
CID 118336690
2-naphthalen-2-yl-N-(2-phenylethyl)acetamide
CID 26913082

Frequently Asked Questions

What is the IUPAC name of [3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate?
The IUPAC name of [3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate (CID 143672859) is [3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate.
What is the SMILES notation for [3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate?
The canonical SMILES for [3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate is C=C1CC(OC(=O)C(CC)(CCCC)c2ccccc2)C1CCNCCc1ccc2ccccc2c1.
What is the InChIKey of [3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate?
The InChIKey is CFTYEOQVEBVKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO2/c1-4-6-20-33(5-2,29-14-8-7-9-15-29)32(35)36-31-23-25(3)30(31)19-22-34-21-18-26-16-17-27-12-10-11-13-28(27)24-26/h7-17,24,30-31,34H,3-6,18-23H2,1-2H3.
What are the key properties of [3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate?
[3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate has a molecular weight of 483.70 g/mol, XLogP of 7.39, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate is sourced from PubChem (CID 143672859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).