dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate

C19H25NO5 — CID 843119

IUPACdimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CCC2CCCCC2)c1
InChIInChI=1S/C19H25NO5/c1-24-18(22)14-9-10-15(19(23)25-2)16(12-14)20-17(21)11-8-13-6-4-3-5-7-13/h9-10,12-13H,3-8,11H2,1-2H3,(H,20,21)
InChIKeyZNVNZZMXZQTXFC-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.56
Rot. Bonds6

About dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate

dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate (PubChem CID 843119) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate
PubChem CID843119
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namedimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CCC2CCCCC2)c1
InChIInChI=1S/C19H25NO5/c1-24-18(22)14-9-10-15(19(23)25-2)16(12-14)20-17(21)11-8-13-6-4-3-5-7-13/h9-10,12-13H,3-8,11H2,1-2H3,(H,20,21)
InChIKeyZNVNZZMXZQTXFC-UHFFFAOYSA-N
XLogP3.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-cyclohexylpropanoylamino)-3-methylbenzoate
CID 38091591
dimethyl 2-[[2-(cyclopentanecarbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 7717656
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
3,4-bis(3-cyclohexylpropanoylamino)benzoate
CID 7309256
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 8901831
dimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 11931078
dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 11940620
3-(3-cyclopentylpropanoylamino)-4-fluorobenzoic acid
CID 60748335
4-amino-2-(3-cyclopentylpropanoylamino)benzoic acid
CID 63116323
dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate
CID 100601243
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate (CID 843119) is dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCC2CCCCC2)c1.
What is the InChIKey of dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate?
The InChIKey is ZNVNZZMXZQTXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-24-18(22)14-9-10-15(19(23)25-2)16(12-14)20-17(21)11-8-13-6-4-3-5-7-13/h9-10,12-13H,3-8,11H2,1-2H3,(H,20,21).
What are the key properties of dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate?
dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate is sourced from PubChem (CID 843119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).