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

C17H20N2O4 — CID 100756395

IUPAC[2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate
SMILESCOC1(C(=O)Nc2ccc(OC(C)=O)c(C#N)c2)CCCCC1
InChIInChI=1S/C17H20N2O4/c1-12(20)23-15-7-6-14(10-13(15)11-18)19-16(21)17(22-2)8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3,(H,19,21)
InChIKeyWCCVKPQQBIOWTJ-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.77
Rot. Bonds4

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

[2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate (PubChem CID 100756395) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate.

Molecular Properties

Compound Name[2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate
PubChem CID100756395
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate
SMILESCOC1(C(=O)Nc2ccc(OC(C)=O)c(C#N)c2)CCCCC1
InChIInChI=1S/C17H20N2O4/c1-12(20)23-15-7-6-14(10-13(15)11-18)19-16(21)17(22-2)8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3,(H,19,21)
InChIKeyWCCVKPQQBIOWTJ-UHFFFAOYSA-N
XLogP2.77
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.77
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

[2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate
CID 100767323
[2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate
CID 100767545
N-(3-cyano-4-propan-2-yloxyphenyl)-1-methoxycyclohexane-1-carboxamide
CID 99822738
N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-methoxycyclohexane-1-carboxamide
CID 100756310
[2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate
CID 100720556
N-(3-cyano-4-methoxyphenyl)-1-propoxycyclohexane-1-carboxamide
CID 100767233
N-(3-cyano-4-ethoxyphenyl)-1-methoxy-4-methylcyclohexane-1-carboxamide
CID 100757701
N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide
CID 100761993
cis-(1R,3R)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100757206
cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100757213
N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxycyclopentane-1-carboxamide
CID 100761719
N-(4-cyclopentyloxy-3-methylphenyl)-1-methoxycycloheptane-1-carboxamide
CID 100705112

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate?
The IUPAC name of [2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate (CID 100756395) is [2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate.
What is the SMILES notation for [2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate?
The canonical SMILES for [2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate is COC1(C(=O)Nc2ccc(OC(C)=O)c(C#N)c2)CCCCC1.
What is the InChIKey of [2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate?
The InChIKey is WCCVKPQQBIOWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-12(20)23-15-7-6-14(10-13(15)11-18)19-16(21)17(22-2)8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3,(H,19,21).
What are the key properties of [2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate?
[2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate has a molecular weight of 316.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate is sourced from PubChem (CID 100756395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).