[2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate

C22H22N2O3 — CID 100720556

IUPAC[2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)C2(c3ccc(C)cc3)CCCC2)cc1C#N
InChIInChI=1S/C22H22N2O3/c1-15-5-7-18(8-6-15)22(11-3-4-12-22)21(26)24-19-9-10-20(27-16(2)25)17(13-19)14-23/h5-10,13H,3-4,11-12H2,1-2H3,(H,24,26)
InChIKeyXLKHJZVEHGUZCP-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.24
Rot. Bonds4

About [2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate

[2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate (PubChem CID 100720556) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate
PubChem CID100720556
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)C2(c3ccc(C)cc3)CCCC2)cc1C#N
InChIInChI=1S/C22H22N2O3/c1-15-5-7-18(8-6-15)22(11-3-4-12-22)21(26)24-19-9-10-20(27-16(2)25)17(13-19)14-23/h5-10,13H,3-4,11-12H2,1-2H3,(H,24,26)
InChIKeyXLKHJZVEHGUZCP-UHFFFAOYSA-N
XLogP4.24
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate
CID 100756395
[2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate
CID 100767323
[2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate
CID 100767545
N-(4-butoxy-3-cyanophenyl)-1-(4-chlorophenyl)cyclopentane-1-carboxamide
CID 100722065
1-(4-methylphenyl)-N-(3-methyl-4-propan-2-yloxyphenyl)cyclohexane-1-carboxamide
CID 100672535
N-(3-cyano-4-propoxyphenyl)-1-phenylcyclohexane-1-carboxamide
CID 100744658
methyl 2-methoxy-5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100745550
N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide
CID 100672586
N-(4-cyclopentyloxy-3-methylphenyl)-1-(4-methylphenyl)cyclohexane-1-carboxamide
CID 100672600
ethyl 2-methoxy-5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100745600
N-(4-butoxy-3-methylphenyl)-1-(4-methylphenyl)cyclohexane-1-carboxamide
CID 100672545
N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide
CID 100672829

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate?
The IUPAC name of [2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate (CID 100720556) is [2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate.
What is the SMILES notation for [2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate?
The canonical SMILES for [2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate is CC(=O)Oc1ccc(NC(=O)C2(c3ccc(C)cc3)CCCC2)cc1C#N.
What is the InChIKey of [2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate?
The InChIKey is XLKHJZVEHGUZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15-5-7-18(8-6-15)22(11-3-4-12-22)21(26)24-19-9-10-20(27-16(2)25)17(13-19)14-23/h5-10,13H,3-4,11-12H2,1-2H3,(H,24,26).
What are the key properties of [2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate?
[2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate has a molecular weight of 362.43 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate is sourced from PubChem (CID 100720556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).