cyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate

C26H27N3O3 — CID 71115454

IUPACcyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OC2CCCCC2)c1
InChIInChI=1S/C26H27N3O3/c27-17-21-10-9-19(25(30)29-22-11-13-28-14-12-22)16-24(21)18-5-4-6-20(15-18)26(31)32-23-7-2-1-3-8-23/h4-6,9-16,23H,1-3,7-8,17,27H2,(H,28,29,30)
InChIKeyYQBULWCIBBOJTL-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.95
Rot. Bonds6

About cyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate

cyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (PubChem CID 71115454) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is cyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.

Molecular Properties

Compound Namecyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
PubChem CID71115454
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Namecyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OC2CCCCC2)c1
InChIInChI=1S/C26H27N3O3/c27-17-21-10-9-19(25(30)29-22-11-13-28-14-12-22)16-24(21)18-5-4-6-20(15-18)26(31)32-23-7-2-1-3-8-23/h4-6,9-16,23H,1-3,7-8,17,27H2,(H,28,29,30)
InChIKeyYQBULWCIBBOJTL-UHFFFAOYSA-N
XLogP4.95
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The IUPAC name of cyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (CID 71115454) is cyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.
What is the SMILES notation for cyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The canonical SMILES for cyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is NCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OC2CCCCC2)c1.
What is the InChIKey of cyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The InChIKey is YQBULWCIBBOJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c27-17-21-10-9-19(25(30)29-22-11-13-28-14-12-22)16-24(21)18-5-4-6-20(15-18)26(31)32-23-7-2-1-3-8-23/h4-6,9-16,23H,1-3,7-8,17,27H2,(H,28,29,30).
What are the key properties of cyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
cyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate has a molecular weight of 429.52 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is sourced from PubChem (CID 71115454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).