N-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide

C26H27N3O4 — CID 56572716

IUPACN-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1
InChIInChI=1S/C26H27N3O4/c1-2-33-21-12-10-19(11-13-21)28(16-6-15-27)24(30)18-9-14-22-23(17-18)26(32)29(25(22)31)20-7-4-3-5-8-20/h9-14,17,20H,2-8,16H2,1H3
InChIKeyZOTFMVOSQGVHIY-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.57
Rot. Bonds7

About N-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide

N-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 56572716) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID56572716
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC NameN-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1
InChIInChI=1S/C26H27N3O4/c1-2-33-21-12-10-19(11-13-21)28(16-6-15-27)24(30)18-9-14-22-23(17-18)26(32)29(25(22)31)20-7-4-3-5-8-20/h9-14,17,20H,2-8,16H2,1H3
InChIKeyZOTFMVOSQGVHIY-UHFFFAOYSA-N
XLogP4.57
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide (CID 56572716) is N-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide is CCOc1ccc(N(CCC#N)C(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is ZOTFMVOSQGVHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-2-33-21-12-10-19(11-13-21)28(16-6-15-27)24(30)18-9-14-22-23(17-18)26(32)29(25(22)31)20-7-4-3-5-8-20/h9-14,17,20H,2-8,16H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
N-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 56572716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).