[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate

C23H22N2O4 — CID 7865547

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C23H22N2O4/c24-16-23(13-7-2-8-14-23)25-20(26)15-29-22(28)19-12-6-5-11-18(19)21(27)17-9-3-1-4-10-17/h1,3-6,9-12H,2,7-8,13-15H2,(H,25,26)
InChIKeyUIUZKBFWNTWYRU-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.42
Rot. Bonds6

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate (PubChem CID 7865547) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
PubChem CID7865547
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C23H22N2O4/c24-16-23(13-7-2-8-14-23)25-20(26)15-29-22(28)19-12-6-5-11-18(19)21(27)17-9-3-1-4-10-17/h1,3-6,9-12H,2,7-8,13-15H2,(H,25,26)
InChIKeyUIUZKBFWNTWYRU-UHFFFAOYSA-N
XLogP3.42
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522779
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505736
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609690
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607284
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate
CID 8011133
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786719
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838701
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733935
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783889
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752641

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate (CID 7865547) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate is N#CC1(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate?
The InChIKey is UIUZKBFWNTWYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c24-16-23(13-7-2-8-14-23)25-20(26)15-29-22(28)19-12-6-5-11-18(19)21(27)17-9-3-1-4-10-17/h1,3-6,9-12H,2,7-8,13-15H2,(H,25,26).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate has a molecular weight of 390.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate is sourced from PubChem (CID 7865547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).