bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate

C38H62N4O4 — CID 70217943

IUPACbis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate
SMILESCC(COC(=O)c1cccc(C(=O)OCC(C)(C2CCC(N)CC2)C2CCC(N)CC2)c1)(C1CCC(N)CC1)C1CCC(N)CC1
InChIInChI=1S/C38H62N4O4/c1-37(27-6-14-31(39)15-7-27,28-8-16-32(40)17-9-28)23-45-35(43)25-4-3-5-26(22-25)36(44)46-24-38(2,29-10-18-33(41)19-11-29)30-12-20-34(42)21-13-30/h3-5,22,27-34H,6-21,23-24,39-42H2,1-2H3
InChIKeyRWUIIVROUBKXOB-UHFFFAOYSA-N
MW638.94 g/mol
LogP6.08
Rot. Bonds10

About bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate

bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate (PubChem CID 70217943) has the molecular formula C38H62N4O4 and a molecular weight of 638.94 g/mol. Its IUPAC name is bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate
PubChem CID70217943
Molecular FormulaC38H62N4O4
Molecular Weight638.94 g/mol
Exact Mass638.48
IUPAC Namebis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate
SMILESCC(COC(=O)c1cccc(C(=O)OCC(C)(C2CCC(N)CC2)C2CCC(N)CC2)c1)(C1CCC(N)CC1)C1CCC(N)CC1
InChIInChI=1S/C38H62N4O4/c1-37(27-6-14-31(39)15-7-27,28-8-16-32(40)17-9-28)23-45-35(43)25-4-3-5-26(22-25)36(44)46-24-38(2,29-10-18-33(41)19-11-29)30-12-20-34(42)21-13-30/h3-5,22,27-34H,6-21,23-24,39-42H2,1-2H3
InChIKeyRWUIIVROUBKXOB-UHFFFAOYSA-N
XLogP6.08
TPSA156.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.94
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate with MolForge

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Related Compounds

bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane
CID 67914272
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate
CID 139885270
3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91724487
3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol
CID 69129332
diethyl benzene-1,3-dicarboxylate
CID 12491
3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91724426
ethyl 3-(cyclopentylmethylamino)benzoate
CID 62070865
3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate
CID 87754879
ethyl 3-(cyclopentanecarbonyl)benzoate
CID 24724160
(3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate
CID 86068241
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318

Frequently Asked Questions

What is the IUPAC name of bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate (CID 70217943) is bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate is CC(COC(=O)c1cccc(C(=O)OCC(C)(C2CCC(N)CC2)C2CCC(N)CC2)c1)(C1CCC(N)CC1)C1CCC(N)CC1.
What is the InChIKey of bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate?
The InChIKey is RWUIIVROUBKXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N4O4/c1-37(27-6-14-31(39)15-7-27,28-8-16-32(40)17-9-28)23-45-35(43)25-4-3-5-26(22-25)36(44)46-24-38(2,29-10-18-33(41)19-11-29)30-12-20-34(42)21-13-30/h3-5,22,27-34H,6-21,23-24,39-42H2,1-2H3.
What are the key properties of bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate?
bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate has a molecular weight of 638.94 g/mol, XLogP of 6.08, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 70217943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).