[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate

C15H17N3O3 — CID 7783889

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2ccncc2)CCCCC1
InChIInChI=1S/C15H17N3O3/c16-11-15(6-2-1-3-7-15)18-13(19)10-21-14(20)12-4-8-17-9-5-12/h4-5,8-9H,1-3,6-7,10H2,(H,18,19)
InChIKeyKCRUTSHNBYUJED-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.58
Rot. Bonds4

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 7783889) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
PubChem CID7783889
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2ccncc2)CCCCC1
InChIInChI=1S/C15H17N3O3/c16-11-15(6-2-1-3-7-15)18-13(19)10-21-14(20)12-4-8-17-9-5-12/h4-5,8-9H,1-3,6-7,10H2,(H,18,19)
InChIKeyKCRUTSHNBYUJED-UHFFFAOYSA-N
XLogP1.58
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834014
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291016
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194275
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate
CID 8011133
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838701
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7844423
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386923
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735064
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870804

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate (CID 7783889) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate is N#CC1(NC(=O)COC(=O)c2ccncc2)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is KCRUTSHNBYUJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-11-15(6-2-1-3-7-15)18-13(19)10-21-14(20)12-4-8-17-9-5-12/h4-5,8-9H,1-3,6-7,10H2,(H,18,19).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 1.58, 4 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] pyridine-4-carboxylate is sourced from PubChem (CID 7783889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).