bis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate

C22H28N2O6 — CID 174547765

IUPACbis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate
SMILESNC(=O)C1(OC(=O)c2ccc(C(=O)OC3(C(N)=O)CCCCC3)cc2)CCCCC1
InChIInChI=1S/C22H28N2O6/c23-19(27)21(11-3-1-4-12-21)29-17(25)15-7-9-16(10-8-15)18(26)30-22(20(24)28)13-5-2-6-14-22/h7-10H,1-6,11-14H2,(H2,23,27)(H2,24,28)
InChIKeyJRBUGXXJOAPGDG-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.38
Rot. Bonds6

About bis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate

bis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate (PubChem CID 174547765) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is bis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate
PubChem CID174547765
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Namebis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate
SMILESNC(=O)C1(OC(=O)c2ccc(C(=O)OC3(C(N)=O)CCCCC3)cc2)CCCCC1
InChIInChI=1S/C22H28N2O6/c23-19(27)21(11-3-1-4-12-21)29-17(25)15-7-9-16(10-8-15)18(26)30-22(20(24)28)13-5-2-6-14-22/h7-10H,1-6,11-14H2,(H2,23,27)(H2,24,28)
InChIKeyJRBUGXXJOAPGDG-UHFFFAOYSA-N
XLogP2.38
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1-carbonochloridoylcyclopentyl) benzoate
CID 125471954
(1-carbamoylcyclohexyl) 1,2-dihydroquinoline-3-carboxylate
CID 91127883
bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate
CID 70018713
(1-carbamoylcyclohexyl) 2-oxo-1H-quinoline-3-carboxylate
CID 90686038
(1-carbamoylcyclohexyl) 4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
CID 91517821
(1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate
CID 91307148
(1-carbamoylcyclobutyl) 1H-indole-2-carboxylate
CID 91407160
1-benzoyloxycyclopropane-1-carboxylic acid
CID 170565634
(1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate
CID 91281838
(1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate
CID 174631697
(1-carbamoylcyclopropyl) 3-(4-benzoylphenyl)-4-methylbenzoate
CID 91335852
(E)-[1-(4-chlorobenzoyl)oxycyclohexyl]-[[1-(4-chlorobenzoyl)oxycyclohexyl]-oxidoazaniumylidene]-oxidoazanium
CID 135415232

Frequently Asked Questions

What is the IUPAC name of bis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate (CID 174547765) is bis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate is NC(=O)C1(OC(=O)c2ccc(C(=O)OC3(C(N)=O)CCCCC3)cc2)CCCCC1.
What is the InChIKey of bis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate?
The InChIKey is JRBUGXXJOAPGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c23-19(27)21(11-3-1-4-12-21)29-17(25)15-7-9-16(10-8-15)18(26)30-22(20(24)28)13-5-2-6-14-22/h7-10H,1-6,11-14H2,(H2,23,27)(H2,24,28).
What are the key properties of bis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate?
bis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate has a molecular weight of 416.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-carbamoylcyclohexyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 174547765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).