[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate

C20H26N2O5 — CID 7147332

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C20H26N2O5/c1-25-16-7-9-17(10-8-16)26-13-5-6-19(24)27-14-18(23)22-20(15-21)11-3-2-4-12-20/h7-10H,2-6,11-14H2,1H3,(H,22,23)
InChIKeyIRWWZQXEWYJOOA-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.74
Rot. Bonds9

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 7147332) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
PubChem CID7147332
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C20H26N2O5/c1-25-16-7-9-17(10-8-16)26-13-5-6-19(24)27-14-18(23)22-20(15-21)11-3-2-4-12-20/h7-10H,2-6,11-14H2,1H3,(H,22,23)
InChIKeyIRWWZQXEWYJOOA-UHFFFAOYSA-N
XLogP2.74
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7855996
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524295
N-(1-cyanocyclopentyl)-4-phenoxybutanamide
CID 86978972
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7434282
2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]-4-methoxybenzamide
CID 47014344
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855794
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841982
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147025
N-(1-cyanocyclohexyl)-2-[4-(methylamino)phenoxy]acetamide
CID 61026920
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194275
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 7659084
[2-(cyclopropylamino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147385

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate (CID 7147332) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is IRWWZQXEWYJOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-25-16-7-9-17(10-8-16)26-13-5-6-19(24)27-14-18(23)22-20(15-21)11-3-2-4-12-20/h7-10H,2-6,11-14H2,1H3,(H,22,23).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 374.44 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 7147332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).