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

C26H27N3O3 — CID 71115342

IUPACcyclopentylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OCC2CCCC2)c1
InChIInChI=1S/C26H27N3O3/c27-16-22-9-8-20(25(30)29-23-10-12-28-13-11-23)15-24(22)19-6-3-7-21(14-19)26(31)32-17-18-4-1-2-5-18/h3,6-15,18H,1-2,4-5,16-17,27H2,(H,28,29,30)
InChIKeyRZYKWEDHSAVJGB-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.81
Rot. Bonds7

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

cyclopentylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (PubChem CID 71115342) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is cyclopentylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.

Molecular Properties

Compound Namecyclopentylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
PubChem CID71115342
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Namecyclopentylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OCC2CCCC2)c1
InChIInChI=1S/C26H27N3O3/c27-16-22-9-8-20(25(30)29-23-10-12-28-13-11-23)15-24(22)19-6-3-7-21(14-19)26(31)32-17-18-4-1-2-5-18/h3,6-15,18H,1-2,4-5,16-17,27H2,(H,28,29,30)
InChIKeyRZYKWEDHSAVJGB-UHFFFAOYSA-N
XLogP4.81
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The IUPAC name of cyclopentylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (CID 71115342) is cyclopentylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.
What is the SMILES notation for cyclopentylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The canonical SMILES for cyclopentylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is NCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OCC2CCCC2)c1.
What is the InChIKey of cyclopentylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The InChIKey is RZYKWEDHSAVJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c27-16-22-9-8-20(25(30)29-23-10-12-28-13-11-23)15-24(22)19-6-3-7-21(14-19)26(31)32-17-18-4-1-2-5-18/h3,6-15,18H,1-2,4-5,16-17,27H2,(H,28,29,30).
What are the key properties of cyclopentylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
cyclopentylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate has a molecular weight of 429.52 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is sourced from PubChem (CID 71115342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).