[3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate

C18H22N2O4 — CID 100762043

IUPAC[3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate
SMILESCCOC1(C(=O)Nc2ccc(OC(C)=O)cc2C#N)CCCCC1
InChIInChI=1S/C18H22N2O4/c1-3-23-18(9-5-4-6-10-18)17(22)20-16-8-7-15(24-13(2)21)11-14(16)12-19/h7-8,11H,3-6,9-10H2,1-2H3,(H,20,22)
InChIKeyCAKYZJXQBZLLFD-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.16
Rot. Bonds5

About [3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate

[3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate (PubChem CID 100762043) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate.

Molecular Properties

Compound Name[3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate
PubChem CID100762043
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate
SMILESCCOC1(C(=O)Nc2ccc(OC(C)=O)cc2C#N)CCCCC1
InChIInChI=1S/C18H22N2O4/c1-3-23-18(9-5-4-6-10-18)17(22)20-16-8-7-15(24-13(2)21)11-14(16)12-19/h7-8,11H,3-6,9-10H2,1-2H3,(H,20,22)
InChIKeyCAKYZJXQBZLLFD-UHFFFAOYSA-N
XLogP3.16
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxycyclohexane-1-carboxamide
CID 100762030
N-(2-cyano-4-methoxyphenyl)-1-propoxycyclohexane-1-carboxamide
CID 100767273
N-(2-cyano-4-methoxyphenyl)-1-propoxycycloheptane-1-carboxamide
CID 100767499
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
CID 100763184
trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100762745
[3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate
CID 100719496
N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
CID 100763191
[2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate
CID 100767323
N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide
CID 100761993
[2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate
CID 100767545
N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxycyclopentane-1-carboxamide
CID 100761719
1-(4-chlorophenyl)-N-(2-cyano-4-ethoxyphenyl)cyclohexane-1-carboxamide
CID 100746676

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate?
The IUPAC name of [3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate (CID 100762043) is [3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate.
What is the SMILES notation for [3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate?
The canonical SMILES for [3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate is CCOC1(C(=O)Nc2ccc(OC(C)=O)cc2C#N)CCCCC1.
What is the InChIKey of [3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate?
The InChIKey is CAKYZJXQBZLLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-23-18(9-5-4-6-10-18)17(22)20-16-8-7-15(24-13(2)21)11-14(16)12-19/h7-8,11H,3-6,9-10H2,1-2H3,(H,20,22).
What are the key properties of [3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate?
[3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate has a molecular weight of 330.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate is sourced from PubChem (CID 100762043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).