[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate

C20H20N2O3 — CID 7377287

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2cccc3ccccc23)CCCCC1
InChIInChI=1S/C20H20N2O3/c21-14-20(11-4-1-5-12-20)22-18(23)13-25-19(24)17-10-6-8-15-7-2-3-9-16(15)17/h2-3,6-10H,1,4-5,11-13H2,(H,22,23)
InChIKeyBIINUGMLAUWPNV-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.34
Rot. Bonds4

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

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate (PubChem CID 7377287) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
PubChem CID7377287
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2cccc3ccccc23)CCCCC1
InChIInChI=1S/C20H20N2O3/c21-14-20(11-4-1-5-12-20)22-18(23)13-25-19(24)17-10-6-8-15-7-2-3-9-16(15)17/h2-3,6-10H,1,4-5,11-13H2,(H,22,23)
InChIKeyBIINUGMLAUWPNV-UHFFFAOYSA-N
XLogP3.34
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786656
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607284
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505736
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609690
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522779
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate
CID 46640429
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752641
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786719
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135766674
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605431

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate (CID 7377287) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate is N#CC1(NC(=O)COC(=O)c2cccc3ccccc23)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate?
The InChIKey is BIINUGMLAUWPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c21-14-20(11-4-1-5-12-20)22-18(23)13-25-19(24)17-10-6-8-15-7-2-3-9-16(15)17/h2-3,6-10H,1,4-5,11-13H2,(H,22,23).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate is sourced from PubChem (CID 7377287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).