ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate

C17H20N2O3 — CID 60584377

IUPACethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2(C#N)CCCCC2)c1
InChIInChI=1S/C17H20N2O3/c1-2-22-15(20)13-7-6-8-14(11-13)19-16(21)17(12-18)9-4-3-5-10-17/h6-8,11H,2-5,9-10H2,1H3,(H,19,21)
InChIKeyYRBPKDSUCGKDOO-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.28
Rot. Bonds4

About ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate

ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate (PubChem CID 60584377) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate
PubChem CID60584377
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2(C#N)CCCCC2)c1
InChIInChI=1S/C17H20N2O3/c1-2-22-15(20)13-7-6-8-14(11-13)19-16(21)17(12-18)9-4-3-5-10-17/h6-8,11H,2-5,9-10H2,1H3,(H,19,21)
InChIKeyYRBPKDSUCGKDOO-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyano-N-(3-ethylphenyl)cyclohexane-1-carboxamide
CID 61458989
3-[(1-cyanocyclopentanecarbonyl)amino]benzamide
CID 51246637
methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate
CID 38162313
ethyl 3-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 4162614
1-cyano-N-[3-(ethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide
CID 122134935
ethyl 3-acetamidobenzoate
CID 700589
1-cyano-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 80599319
ethyl 3-(cyanoamino)benzoate
CID 130015353
1-cyano-N-[3-(trifluoromethoxy)phenyl]cyclopentane-1-carboxamide
CID 31841999
4-[(1-cyanocyclohexanecarbonyl)amino]benzamide
CID 60581823
ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate
CID 13307424
ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108983739

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate (CID 60584377) is ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2(C#N)CCCCC2)c1.
What is the InChIKey of ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate?
The InChIKey is YRBPKDSUCGKDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-22-15(20)13-7-6-8-14(11-13)19-16(21)17(12-18)9-4-3-5-10-17/h6-8,11H,2-5,9-10H2,1H3,(H,19,21).
What are the key properties of ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate?
ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate has a molecular weight of 300.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate is sourced from PubChem (CID 60584377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).