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

C19H24N2O4 — CID 100767323

IUPAC[2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate
SMILESCCCOC1(C(=O)Nc2ccc(OC(C)=O)c(C#N)c2)CCCCC1
InChIInChI=1S/C19H24N2O4/c1-3-11-24-19(9-5-4-6-10-19)18(23)21-16-7-8-17(25-14(2)22)15(12-16)13-20/h7-8,12H,3-6,9-11H2,1-2H3,(H,21,23)
InChIKeyHWTSTRMYVRAWOG-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.55
Rot. Bonds6

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

[2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate (PubChem CID 100767323) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is [2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate.

Molecular Properties

Compound Name[2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate
PubChem CID100767323
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name[2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate
SMILESCCCOC1(C(=O)Nc2ccc(OC(C)=O)c(C#N)c2)CCCCC1
InChIInChI=1S/C19H24N2O4/c1-3-11-24-19(9-5-4-6-10-19)18(23)21-16-7-8-17(25-14(2)22)15(12-16)13-20/h7-8,12H,3-6,9-11H2,1-2H3,(H,21,23)
InChIKeyHWTSTRMYVRAWOG-UHFFFAOYSA-N
XLogP3.55
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.55
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-propoxycycloheptanecarbonyl)amino]phenyl] acetate
CID 100767545
N-(3-cyano-4-methoxyphenyl)-1-propoxycyclohexane-1-carboxamide
CID 100767233
[2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate
CID 100756395
N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide
CID 100761993
N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxycyclopentane-1-carboxamide
CID 100761719
[2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate
CID 100720556
N-(4-methoxy-3-methylphenyl)-1-propoxycyclopentane-1-carboxamide
CID 100712623
N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-methoxycyclohexane-1-carboxamide
CID 100756310
N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide
CID 100714064
N-(3-chloro-4-propoxyphenyl)-1-propoxycyclopentane-1-carboxamide
CID 100712883
N-[4-methoxy-3-(trifluoromethyl)phenyl]-1-propoxycycloheptane-1-carboxamide
CID 100767379
N-(2-cyano-4-methoxyphenyl)-1-propoxycycloheptane-1-carboxamide
CID 100767499

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate?
The IUPAC name of [2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate (CID 100767323) is [2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate.
What is the SMILES notation for [2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate?
The canonical SMILES for [2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate is CCCOC1(C(=O)Nc2ccc(OC(C)=O)c(C#N)c2)CCCCC1.
What is the InChIKey of [2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate?
The InChIKey is HWTSTRMYVRAWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-3-11-24-19(9-5-4-6-10-19)18(23)21-16-7-8-17(25-14(2)22)15(12-16)13-20/h7-8,12H,3-6,9-11H2,1-2H3,(H,21,23).
What are the key properties of [2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate?
[2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate has a molecular weight of 344.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate is sourced from PubChem (CID 100767323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).