[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

C21H28N2O5 — CID 7904277

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)NC2(C#N)CCCC2)cc1OCC
InChIInChI=1S/C21H28N2O5/c1-3-5-12-27-17-9-8-16(13-18(17)26-4-2)20(25)28-14-19(24)23-21(15-22)10-6-7-11-21/h8-9,13H,3-7,10-12,14H2,1-2H3,(H,23,24)
InChIKeyIGPJQYUFDWGHPD-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.37
Rot. Bonds10

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (PubChem CID 7904277) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
PubChem CID7904277
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)NC2(C#N)CCCC2)cc1OCC
InChIInChI=1S/C21H28N2O5/c1-3-5-12-27-17-9-8-16(13-18(17)26-4-2)20(25)28-14-19(24)23-21(15-22)10-6-7-11-21/h8-9,13H,3-7,10-12,14H2,1-2H3,(H,23,24)
InChIKeyIGPJQYUFDWGHPD-UHFFFAOYSA-N
XLogP3.37
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (CID 7904277) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)NC2(C#N)CCCC2)cc1OCC.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is IGPJQYUFDWGHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-3-5-12-27-17-9-8-16(13-18(17)26-4-2)20(25)28-14-19(24)23-21(15-22)10-6-7-11-21/h8-9,13H,3-7,10-12,14H2,1-2H3,(H,23,24).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 388.46 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 7904277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).