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

C25H27N3O3 — CID 71115472

IUPACpentyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESCCCCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIInChI=1S/C25H27N3O3/c1-2-3-4-14-31-25(30)20-7-5-6-18(15-20)23-16-19(8-9-21(23)17-26)24(29)28-22-10-12-27-13-11-22/h5-13,15-16H,2-4,14,17,26H2,1H3,(H,27,28,29)
InChIKeyYKXMTMJTVOENIT-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.81
Rot. Bonds9

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

pentyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (PubChem CID 71115472) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is pentyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.

Molecular Properties

Compound Namepentyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
PubChem CID71115472
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Namepentyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESCCCCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIInChI=1S/C25H27N3O3/c1-2-3-4-14-31-25(30)20-7-5-6-18(15-20)23-16-19(8-9-21(23)17-26)24(29)28-22-10-12-27-13-11-22/h5-13,15-16H,2-4,14,17,26H2,1H3,(H,27,28,29)
InChIKeyYKXMTMJTVOENIT-UHFFFAOYSA-N
XLogP4.81
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The IUPAC name of pentyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (CID 71115472) is pentyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.
What is the SMILES notation for pentyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The canonical SMILES for pentyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is CCCCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1.
What is the InChIKey of pentyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The InChIKey is YKXMTMJTVOENIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-2-3-4-14-31-25(30)20-7-5-6-18(15-20)23-16-19(8-9-21(23)17-26)24(29)28-22-10-12-27-13-11-22/h5-13,15-16H,2-4,14,17,26H2,1H3,(H,27,28,29).
What are the key properties of pentyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
pentyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate has a molecular weight of 417.51 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is sourced from PubChem (CID 71115472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).