2-[benzyl(ethyl)amino]-4-ethylcyclohexane-1-carboxylic acid

C18H27NO2 — CID 63068416

IUPAC2-[benzyl(ethyl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(N(CC)Cc2ccccc2)C1
InChIInChI=1S/C18H27NO2/c1-3-14-10-11-16(18(20)21)17(12-14)19(4-2)13-15-8-6-5-7-9-15/h5-9,14,16-17H,3-4,10-13H2,1-2H3,(H,20,21)
InChIKeyXJPUJRJLZNVDGS-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.79
Rot. Bonds6

About 2-[benzyl(ethyl)amino]-4-ethylcyclohexane-1-carboxylic acid

2-[benzyl(ethyl)amino]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 63068416) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID63068416
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-[benzyl(ethyl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(N(CC)Cc2ccccc2)C1
InChIInChI=1S/C18H27NO2/c1-3-14-10-11-16(18(20)21)17(12-14)19(4-2)13-15-8-6-5-7-9-15/h5-9,14,16-17H,3-4,10-13H2,1-2H3,(H,20,21)
InChIKeyXJPUJRJLZNVDGS-UHFFFAOYSA-N
XLogP3.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-2-[ethyl(propyl)amino]cyclohexane-1-carboxylic acid
CID 63066878
2-(diethylamino)-4-phenylcyclohexane-1-carboxylic acid
CID 63068055
trans-(1S,2S)-2-[benzyl(ethyl)amino]cyclohexan-1-ol
CID 102731816
2-(aminomethyl)-N-benzyl-5-ethyl-N-propylcyclohexan-1-amine
CID 43588332
2-[benzyl(ethyl)amino]-4-methylcyclohexane-1-carbonitrile
CID 43291873
4-ethyl-2-[methyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid
CID 63067435
3-(dibenzylamino)cyclopentane-1-carboxylic acid
CID 67068353
2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 55146906
benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate
CID 58431277
3-(dibenzylamino)cyclohexane-1-carboxylic acid
CID 71024282
N-[2-[benzyl(ethyl)amino]cyclohexyl]-2-chloroacetamide
CID 66567069
[(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid
CID 89477255

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[benzyl(ethyl)amino]-4-ethylcyclohexane-1-carboxylic acid (CID 63068416) is 2-[benzyl(ethyl)amino]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[benzyl(ethyl)amino]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(N(CC)Cc2ccccc2)C1.
What is the InChIKey of 2-[benzyl(ethyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is XJPUJRJLZNVDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-14-10-11-16(18(20)21)17(12-14)19(4-2)13-15-8-6-5-7-9-15/h5-9,14,16-17H,3-4,10-13H2,1-2H3,(H,20,21).
What are the key properties of 2-[benzyl(ethyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
2-[benzyl(ethyl)amino]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 289.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63068416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).