[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate

C16H17IN2O3 — CID 8011133

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate
SMILESN#CC1(NC(=O)COC(=O)c2cccc(I)c2)CCCCC1
InChIInChI=1S/C16H17IN2O3/c17-13-6-4-5-12(9-13)15(21)22-10-14(20)19-16(11-18)7-2-1-3-8-16/h4-6,9H,1-3,7-8,10H2,(H,19,20)
InChIKeyZAYCXSAMVLWNOA-UHFFFAOYSA-N
MW412.23 g/mol
LogP2.79
Rot. Bonds4

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate (PubChem CID 8011133) has the molecular formula C16H17IN2O3 and a molecular weight of 412.23 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate
PubChem CID8011133
Molecular FormulaC16H17IN2O3
Molecular Weight412.23 g/mol
Exact Mass412.03
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate
SMILESN#CC1(NC(=O)COC(=O)c2cccc(I)c2)CCCCC1
InChIInChI=1S/C16H17IN2O3/c17-13-6-4-5-12(9-13)15(21)22-10-14(20)19-16(11-18)7-2-1-3-8-16/h4-6,9H,1-3,7-8,10H2,(H,19,20)
InChIKeyZAYCXSAMVLWNOA-UHFFFAOYSA-N
XLogP2.79
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838701
N-(1-cyanocycloheptyl)-3-iodobenzamide
CID 54904742
N-(1-cyanocyclopentyl)-3-iodobenzamide
CID 60659200
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783889
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386923
N-(1-cyanocyclobutyl)-3-iodobenzamide
CID 61400585
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834014
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973988
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291016

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate (CID 8011133) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate is N#CC1(NC(=O)COC(=O)c2cccc(I)c2)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate?
The InChIKey is ZAYCXSAMVLWNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O3/c17-13-6-4-5-12(9-13)15(21)22-10-14(20)19-16(11-18)7-2-1-3-8-16/h4-6,9H,1-3,7-8,10H2,(H,19,20).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate has a molecular weight of 412.23 g/mol, XLogP of 2.79, 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] 3-iodobenzoate is sourced from PubChem (CID 8011133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).