[2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate

C17H20N2O3 — CID 2351080

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C17H20N2O3/c18-11-13-7-9-14(10-8-13)17(21)22-12-16(20)19-15-5-3-1-2-4-6-15/h7-10,15H,1-6,12H2,(H,19,20)
InChIKeySKKUUZBIONFLRW-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.55
Rot. Bonds4

About [2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate

[2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2351080) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate
PubChem CID2351080
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C17H20N2O3/c18-11-13-7-9-14(10-8-13)17(21)22-12-16(20)19-15-5-3-1-2-4-6-15/h7-10,15H,1-6,12H2,(H,19,20)
InChIKeySKKUUZBIONFLRW-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] 3-cyanobenzoate
CID 2626300
[2-(cyclooctylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2432953
[2-(cycloheptylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7541782
[2-(cycloheptylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2376879
[2-(cyclopentylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606533
[2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796501
2-(4-cyanophenyl)-N-cyclohexyl-2-oxoacetamide
CID 24853690
[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744492
[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2680572
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
[2-(cycloheptylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2430435
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-cyanobenzoate
CID 2592300

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate (CID 2351080) is [2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is SKKUUZBIONFLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c18-11-13-7-9-14(10-8-13)17(21)22-12-16(20)19-15-5-3-1-2-4-6-15/h7-10,15H,1-6,12H2,(H,19,20).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate?
[2-(cycloheptylamino)-2-oxoethyl] 4-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] 4-cyanobenzoate is sourced from PubChem (CID 2351080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).