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

C23H36N2O4 — CID 70377044

IUPACbis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane
SMILESCCC.NC1CCC(OC(=O)c2ccc(C(=O)OC3CCC(N)CC3)cc2)CC1
InChIInChI=1S/C20H28N2O4.C3H8/c21-15-5-9-17(10-6-15)25-19(23)13-1-2-14(4-3-13)20(24)26-18-11-7-16(22)8-12-18;1-3-2/h1-4,15-18H,5-12,21-22H2;3H2,1-2H3
InChIKeySKEZGKHRFJKLKP-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.96
Rot. Bonds4

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

bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane (PubChem CID 70377044) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane.

Molecular Properties

Compound Namebis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane
PubChem CID70377044
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Namebis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane
SMILESCCC.NC1CCC(OC(=O)c2ccc(C(=O)OC3CCC(N)CC3)cc2)CC1
InChIInChI=1S/C20H28N2O4.C3H8/c21-15-5-9-17(10-6-15)25-19(23)13-1-2-14(4-3-13)20(24)26-18-11-7-16(22)8-12-18;1-3-2/h1-4,15-18H,5-12,21-22H2;3H2,1-2H3
InChIKeySKEZGKHRFJKLKP-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-1,3-dicarboxylate;propane
CID 67914272
ethyl 4-(4-aminocyclohexyl)oxybenzoate
CID 16756169
cyclopropyl 4-fluorobenzoate
CID 126986458
cyclopropyl 4-hydroxybenzoate
CID 175929910
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
(4-ethylcyclohexyl) 3-amino-4-methylbenzoate
CID 64773835
[4-[4-(2-methoxyethyl)benzoyl]oxycyclohexyl] 4-(2-methoxyethyl)benzoate
CID 58090335
4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740373
(1-ethylpiperidin-4-yl) 4-aminobenzoate
CID 3060683
(4-ethylcyclohexyl) 4-amino-3-fluorobenzoate
CID 64776901
cyclobutyl 4-(aminomethyl)benzoate
CID 62217403
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888

Frequently Asked Questions

What is the IUPAC name of bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane?
The IUPAC name of bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane (CID 70377044) is bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane.
What is the SMILES notation for bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane?
The canonical SMILES for bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane is CCC.NC1CCC(OC(=O)c2ccc(C(=O)OC3CCC(N)CC3)cc2)CC1.
What is the InChIKey of bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane?
The InChIKey is SKEZGKHRFJKLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4.C3H8/c21-15-5-9-17(10-6-15)25-19(23)13-1-2-14(4-3-13)20(24)26-18-11-7-16(22)8-12-18;1-3-2/h1-4,15-18H,5-12,21-22H2;3H2,1-2H3.
What are the key properties of bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane?
bis(4-aminocyclohexyl) benzene-1,4-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-1,4-dicarboxylate;propane is sourced from PubChem (CID 70377044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).