[2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate

C23H26N2O3 — CID 150784043

IUPAC[2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate
SMILESCC(=O)OCC(Nc1ccc(C#N)cc1)c1cc(C)cc(OC2CCCC2)c1
InChIInChI=1S/C23H26N2O3/c1-16-11-19(13-22(12-16)28-21-5-3-4-6-21)23(15-27-17(2)26)25-20-9-7-18(14-24)8-10-20/h7-13,21,23,25H,3-6,15H2,1-2H3
InChIKeyKCMCEKCMSZFZFK-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.90
Rot. Bonds7

About [2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate

[2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate (PubChem CID 150784043) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate
PubChem CID150784043
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name[2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate
SMILESCC(=O)OCC(Nc1ccc(C#N)cc1)c1cc(C)cc(OC2CCCC2)c1
InChIInChI=1S/C23H26N2O3/c1-16-11-19(13-22(12-16)28-21-5-3-4-6-21)23(15-27-17(2)26)25-20-9-7-18(14-24)8-10-20/h7-13,21,23,25H,3-6,15H2,1-2H3
InChIKeyKCMCEKCMSZFZFK-UHFFFAOYSA-N
XLogP4.90
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate
CID 151696036
[2-(4-cyanoanilino)-2-(3-methylsulfanylphenyl)ethyl] acetate
CID 151297643
2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22039616
2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22038668
2-(3-amino-5-methylphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039818
ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate
CID 139927797
3-cyclohexyloxy-5-methylbenzamide
CID 143171162
N-(4-cyclopentyloxyphenyl)-2-(3,5-dimethylphenoxy)butanamide
CID 132655055
2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate
CID 22039840
1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea
CID 86943146
4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile
CID 57399276
[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate
CID 648812

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate?
The IUPAC name of [2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate (CID 150784043) is [2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate?
The canonical SMILES for [2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate is CC(=O)OCC(Nc1ccc(C#N)cc1)c1cc(C)cc(OC2CCCC2)c1.
What is the InChIKey of [2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate?
The InChIKey is KCMCEKCMSZFZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-16-11-19(13-22(12-16)28-21-5-3-4-6-21)23(15-27-17(2)26)25-20-9-7-18(14-24)8-10-20/h7-13,21,23,25H,3-6,15H2,1-2H3.
What are the key properties of [2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate?
[2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate has a molecular weight of 378.47 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate is sourced from PubChem (CID 150784043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).