[2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate

C17H20N2O3 — CID 2626300

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)NC2CCCCCC2)c1
InChIInChI=1S/C17H20N2O3/c18-11-13-6-5-7-14(10-13)17(21)22-12-16(20)19-15-8-3-1-2-4-9-15/h5-7,10,15H,1-4,8-9,12H2,(H,19,20)
InChIKeyACVUYQIIVBGBJL-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.55
Rot. Bonds4

About [2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate

[2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate (PubChem CID 2626300) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate
PubChem CID2626300
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)NC2CCCCCC2)c1
InChIInChI=1S/C17H20N2O3/c18-11-13-6-5-7-14(10-13)17(21)22-12-16(20)19-15-8-3-1-2-4-9-15/h5-7,10,15H,1-4,8-9,12H2,(H,19,20)
InChIKeyACVUYQIIVBGBJL-UHFFFAOYSA-N
XLogP2.55
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2351080
[2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate
CID 2121282
[2-(cycloheptylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 4829050
[2-(cycloheptylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2430435
[2-(cyclopentylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606533
[2-(cyclooctylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2432953
[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
CID 2635537
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate
CID 18193603
bis[2-(cyclohexylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 2999823
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-cyanobenzoate
CID 7454564
N'-(3-cyanophenyl)-N-cyclopentylpropanediamide
CID 108942303
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate (CID 2626300) is [2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate is N#Cc1cccc(C(=O)OCC(=O)NC2CCCCCC2)c1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is ACVUYQIIVBGBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c18-11-13-6-5-7-14(10-13)17(21)22-12-16(20)19-15-8-3-1-2-4-9-15/h5-7,10,15H,1-4,8-9,12H2,(H,19,20).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate?
[2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 300.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 2626300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).