bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane

C23H36N2O4 — CID 67914272

IUPACbis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane
SMILESCCC.NC1CCC(OC(=O)c2cccc(C(=O)OC3CCC(N)CC3)c2)CC1
InChIInChI=1S/C20H28N2O4.C3H8/c21-15-4-8-17(9-5-15)25-19(23)13-2-1-3-14(12-13)20(24)26-18-10-6-16(22)7-11-18;1-3-2/h1-3,12,15-18H,4-11,21-22H2;3H2,1-2H3
InChIKeyLUOULTAOKDCDSS-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.96
Rot. Bonds4

About bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane

bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane (PubChem CID 67914272) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane.

Molecular Properties

Compound Namebis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane
PubChem CID67914272
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Namebis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane
SMILESCCC.NC1CCC(OC(=O)c2cccc(C(=O)OC3CCC(N)CC3)c2)CC1
InChIInChI=1S/C20H28N2O4.C3H8/c21-15-4-8-17(9-5-15)25-19(23)13-2-1-3-14(12-13)20(24)26-18-10-6-16(22)7-11-18;1-3-2/h1-3,12,15-18H,4-11,21-22H2;3H2,1-2H3
InChIKeyLUOULTAOKDCDSS-UHFFFAOYSA-N
XLogP3.96
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane
CID 70377044
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate
CID 70217943
diethyl benzene-1,3-dicarboxylate
CID 12491
3-O-[4-(ethylcarbamoylamino)cyclohexyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 47592468
cyclobutyl 3-methylbenzoate
CID 530470
3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid
CID 139774973
cyclohexyl 3-bromobenzoate
CID 59510745
(4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179735
(4,4-dimethylcyclohexyl) 3-aminobenzoate
CID 114341469
(4-ethylcyclohexyl) 3-amino-4-methylbenzoate
CID 64773835
cyclopentyl 3-hydroxybenzoate
CID 82096879

Frequently Asked Questions

What is the IUPAC name of bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane?
The IUPAC name of bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane (CID 67914272) is bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane.
What is the SMILES notation for bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane?
The canonical SMILES for bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane is CCC.NC1CCC(OC(=O)c2cccc(C(=O)OC3CCC(N)CC3)c2)CC1.
What is the InChIKey of bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane?
The InChIKey is LUOULTAOKDCDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4.C3H8/c21-15-4-8-17(9-5-15)25-19(23)13-2-1-3-14(12-13)20(24)26-18-10-6-16(22)7-11-18;1-3-2/h1-3,12,15-18H,4-11,21-22H2;3H2,1-2H3.
What are the key properties of bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane?
bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane has a molecular weight of 404.55 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane is sourced from PubChem (CID 67914272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).