ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate

C18H27NO2 — CID 43321933

IUPACethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC2CC(C)CC(C)(C)C2)c1
InChIInChI=1S/C18H27NO2/c1-5-21-17(20)14-7-6-8-15(10-14)19-16-9-13(2)11-18(3,4)12-16/h6-8,10,13,16,19H,5,9,11-12H2,1-4H3
InChIKeyVBBMLJFMZLKQQY-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.49
Rot. Bonds4

About ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate

ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate (PubChem CID 43321933) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate
PubChem CID43321933
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC2CC(C)CC(C)(C)C2)c1
InChIInChI=1S/C18H27NO2/c1-5-21-17(20)14-7-6-8-15(10-14)19-16-9-13(2)11-18(3,4)12-16/h6-8,10,13,16,19H,5,9,11-12H2,1-4H3
InChIKeyVBBMLJFMZLKQQY-UHFFFAOYSA-N
XLogP4.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[(4-propylcyclohexyl)amino]benzoate
CID 43139424
ethyl 3-[(2-methoxycyclohexyl)amino]benzoate
CID 43774526
3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43108619
methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43672724
methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 130363778
ethyl 3-acetamidobenzoate
CID 700589
sodium N-(3-ethoxycarbonylphenyl)sulfamate
CID 23679809
2-[4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]acetamide
CID 43724151
ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea
CID 27235182
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 61260799

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
The IUPAC name of ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate (CID 43321933) is ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate is CCOC(=O)c1cccc(NC2CC(C)CC(C)(C)C2)c1.
What is the InChIKey of ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
The InChIKey is VBBMLJFMZLKQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-5-21-17(20)14-7-6-8-15(10-14)19-16-9-13(2)11-18(3,4)12-16/h6-8,10,13,16,19H,5,9,11-12H2,1-4H3.
What are the key properties of ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate has a molecular weight of 289.42 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate is sourced from PubChem (CID 43321933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).