[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate

C25H28N2O4 — CID 9329399

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate
SMILESCN(C(=O)COC(=O)COc1ccccc1Cc1ccccc1)C1(C#N)CCCCC1
InChIInChI=1S/C25H28N2O4/c1-27(25(19-26)14-8-3-9-15-25)23(28)17-31-24(29)18-30-22-13-7-6-12-21(22)16-20-10-4-2-5-11-20/h2,4-7,10-13H,3,8-9,14-18H2,1H3
InChIKeyOYNXNIRMNVUOAP-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.88
Rot. Bonds8

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate (PubChem CID 9329399) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate
PubChem CID9329399
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate
SMILESCN(C(=O)COC(=O)COc1ccccc1Cc1ccccc1)C1(C#N)CCCCC1
InChIInChI=1S/C25H28N2O4/c1-27(25(19-26)14-8-3-9-15-25)23(28)17-31-24(29)18-30-22-13-7-6-12-21(22)16-20-10-4-2-5-11-20/h2,4-7,10-13H,3,8-9,14-18H2,1H3
InChIKeyOYNXNIRMNVUOAP-UHFFFAOYSA-N
XLogP3.88
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate (CID 9329399) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate is CN(C(=O)COC(=O)COc1ccccc1Cc1ccccc1)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate?
The InChIKey is OYNXNIRMNVUOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-27(25(19-26)14-8-3-9-15-25)23(28)17-31-24(29)18-30-22-13-7-6-12-21(22)16-20-10-4-2-5-11-20/h2,4-7,10-13H,3,8-9,14-18H2,1H3.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate has a molecular weight of 420.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate is sourced from PubChem (CID 9329399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).