[3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate

C33H53NO2 — CID 145412014

IUPAC[3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CNC)c1ccc(CCC2CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C33H53NO2/c1-5-6-7-8-26-11-17-29(18-12-26)30-19-13-27(14-20-30)9-10-28-15-21-31(22-16-28)32(23-34-4)24-36-33(35)25(2)3/h15-16,21-22,26-27,29-30,32,34H,2,5-14,17-20,23-24H2,1,3-4H3
InChIKeyUPJPRGIVTIORKQ-UHFFFAOYSA-N
MW495.79 g/mol
LogP8.23
Rot. Bonds14

About [3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate

[3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate (PubChem CID 145412014) has the molecular formula C33H53NO2 and a molecular weight of 495.79 g/mol. Its IUPAC name is [3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
PubChem CID145412014
Molecular FormulaC33H53NO2
Molecular Weight495.79 g/mol
Exact Mass495.41
IUPAC Name[3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CNC)c1ccc(CCC2CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C33H53NO2/c1-5-6-7-8-26-11-17-29(18-12-26)30-19-13-27(14-20-30)9-10-28-15-21-31(22-16-28)32(23-34-4)24-36-33(35)25(2)3/h15-16,21-22,26-27,29-30,32,34H,2,5-14,17-20,23-24H2,1,3-4H3
InChIKeyUPJPRGIVTIORKQ-UHFFFAOYSA-N
XLogP8.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.79
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
CID 138529389
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244596
[3-hydroxy-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-methylprop-2-enoate
CID 134244724
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate
CID 148984226
[2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate
CID 139525265
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246665
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 155029900
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246128
[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 148705700
[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate
CID 138529617
[2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246600

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate (CID 145412014) is [3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CNC)c1ccc(CCC2CCC(C3CCC(CCCCC)CC3)CC2)cc1.
What is the InChIKey of [3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate?
The InChIKey is UPJPRGIVTIORKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53NO2/c1-5-6-7-8-26-11-17-29(18-12-26)30-19-13-27(14-20-30)9-10-28-15-21-31(22-16-28)32(23-34-4)24-36-33(35)25(2)3/h15-16,21-22,26-27,29-30,32,34H,2,5-14,17-20,23-24H2,1,3-4H3.
What are the key properties of [3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate?
[3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate has a molecular weight of 495.79 g/mol, XLogP of 8.23, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145412014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).