propyl 4-[(2,4-dimethylcyclohexyl)amino]benzoate

C18H27NO2 — CID 64761592

IUPACpropyl 4-[(2,4-dimethylcyclohexyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC2CCC(C)CC2C)cc1
InChIInChI=1S/C18H27NO2/c1-4-11-21-18(20)15-6-8-16(9-7-15)19-17-10-5-13(2)12-14(17)3/h6-9,13-14,17,19H,4-5,10-12H2,1-3H3
InChIKeyXYRNVJQJSHJJCD-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.49
Rot. Bonds5

About propyl 4-[(2,4-dimethylcyclohexyl)amino]benzoate

propyl 4-[(2,4-dimethylcyclohexyl)amino]benzoate (PubChem CID 64761592) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is propyl 4-[(2,4-dimethylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(2,4-dimethylcyclohexyl)amino]benzoate
PubChem CID64761592
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namepropyl 4-[(2,4-dimethylcyclohexyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC2CCC(C)CC2C)cc1
InChIInChI=1S/C18H27NO2/c1-4-11-21-18(20)15-6-8-16(9-7-15)19-17-10-5-13(2)12-14(17)3/h6-9,13-14,17,19H,4-5,10-12H2,1-3H3
InChIKeyXYRNVJQJSHJJCD-UHFFFAOYSA-N
XLogP4.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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CID 54902867
propyl 4-[(2,2-dimethylcyclopentyl)amino]benzoate
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CID 43362907
propyl 4-(cyclopropylsulfamoylamino)benzoate
CID 104516933
cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 23013499
ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate
CID 56654570
propyl 4-[[2-[cyclohexyl(methyl)amino]acetyl]amino]benzoate
CID 54817758
propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate
CID 3386849
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
propyl 4-[[2-(methylamino)acetyl]amino]benzoate
CID 54821114

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(2,4-dimethylcyclohexyl)amino]benzoate?
The IUPAC name of propyl 4-[(2,4-dimethylcyclohexyl)amino]benzoate (CID 64761592) is propyl 4-[(2,4-dimethylcyclohexyl)amino]benzoate.
What is the SMILES notation for propyl 4-[(2,4-dimethylcyclohexyl)amino]benzoate?
The canonical SMILES for propyl 4-[(2,4-dimethylcyclohexyl)amino]benzoate is CCCOC(=O)c1ccc(NC2CCC(C)CC2C)cc1.
What is the InChIKey of propyl 4-[(2,4-dimethylcyclohexyl)amino]benzoate?
The InChIKey is XYRNVJQJSHJJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-11-21-18(20)15-6-8-16(9-7-15)19-17-10-5-13(2)12-14(17)3/h6-9,13-14,17,19H,4-5,10-12H2,1-3H3.
What are the key properties of propyl 4-[(2,4-dimethylcyclohexyl)amino]benzoate?
propyl 4-[(2,4-dimethylcyclohexyl)amino]benzoate has a molecular weight of 289.42 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(2,4-dimethylcyclohexyl)amino]benzoate is sourced from PubChem (CID 64761592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).