2-(3-methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate

C30H50N2O2 — CID 58693190

IUPAC2-(3-methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate
SMILESCCCCCCCCCCCC1CCC(c2ccc(C(=O)OCCN3CCN(C)C3)cc2)CC1
InChIInChI=1S/C30H50N2O2/c1-3-4-5-6-7-8-9-10-11-12-26-13-15-27(16-14-26)28-17-19-29(20-18-28)30(33)34-24-23-32-22-21-31(2)25-32/h17-20,26-27H,3-16,21-25H2,1-2H3
InChIKeyFLUFLBWWMVAWMZ-UHFFFAOYSA-N
MW470.74 g/mol
LogP7.24
Rot. Bonds15

About 2-(3-methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate

2-(3-methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate (PubChem CID 58693190) has the molecular formula C30H50N2O2 and a molecular weight of 470.74 g/mol. Its IUPAC name is 2-(3-methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate.

Molecular Properties

Compound Name2-(3-methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate
PubChem CID58693190
Molecular FormulaC30H50N2O2
Molecular Weight470.74 g/mol
Exact Mass470.39
IUPAC Name2-(3-methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate
SMILESCCCCCCCCCCCC1CCC(c2ccc(C(=O)OCCN3CCN(C)C3)cc2)CC1
InChIInChI=1S/C30H50N2O2/c1-3-4-5-6-7-8-9-10-11-12-26-13-15-27(16-14-26)28-17-19-29(20-18-28)30(33)34-24-23-32-22-21-31(2)25-32/h17-20,26-27H,3-16,21-25H2,1-2H3
InChIKeyFLUFLBWWMVAWMZ-UHFFFAOYSA-N
XLogP7.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-benzoic acid 1-methyl-2-(4-methyl-piperazin-1-yl)-ethyl ester
CID 16682514
2-Phenethyl-benzoic acid 2-diethylamino-ethyl ester
CID 13640200
Biphenyl-2-carboxylic acid 2-diethylamino-ethyl ester
CID 13640204
Isopropylcaine hydrochloride
CID 36747
Ethanol, 2,2'-(1,4-piperazinylene)di-, di(p-methylbenzoate), dihydrochloride
CID 48616
Benzoic acid, p-((2-dibutylaminoethoxy)methyl)-, 2-(dibutylamino)ethyl ester
CID 54180
BENZOIC ACID, p-((2-DIETHYLAMINOETHOXY)METHYL)-, BUTYL ESTER
CID 54183
Benzoic acid, p-((2-diethylaminoethoxy)methyl)-, 3-(dibutylamino)propyl ester
CID 54184
Benzoic acid, p-((2-diethylaminoethoxy)methyl)-, ethyl ester
CID 54185
Benzoic acid, (2-(4-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-1-piperazinyl)ethyl) ester
CID 6434946
Ammonium, (2-hydroxyethyl)triethyl-, iodide, 4-stilbenecarboxylate
CID 6435673
1-Phenyl-2-(pyrrolidin-1-yl)ethyl 4-tert-butylbenzoate--hydrogen chloride (1/1)
CID 24845466

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate?
The IUPAC name of 2-(3-methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate (CID 58693190) is 2-(3-methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate.
What is the SMILES notation for 2-(3-methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate?
The canonical SMILES for 2-(3-methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate is CCCCCCCCCCCC1CCC(c2ccc(C(=O)OCCN3CCN(C)C3)cc2)CC1.
What is the InChIKey of 2-(3-methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate?
The InChIKey is FLUFLBWWMVAWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2O2/c1-3-4-5-6-7-8-9-10-11-12-26-13-15-27(16-14-26)28-17-19-29(20-18-28)30(33)34-24-23-32-22-21-31(2)25-32/h17-20,26-27H,3-16,21-25H2,1-2H3.
What are the key properties of 2-(3-methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate?
2-(3-methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate has a molecular weight of 470.74 g/mol, XLogP of 7.24, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate is sourced from PubChem (CID 58693190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).