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

C21H19N3O3 — CID 53379691

IUPACmethyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)cc1
InChIInChI=1S/C21H19N3O3/c1-27-21(26)15-4-2-14(3-5-15)19-12-16(6-7-17(19)13-22)20(25)24-18-8-10-23-11-9-18/h2-12H,13,22H2,1H3,(H,23,24,25)
InChIKeyAMPHXCQDDJBACG-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.25
Rot. Bonds5

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

methyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (PubChem CID 53379691) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
PubChem CID53379691
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Namemethyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)cc1
InChIInChI=1S/C21H19N3O3/c1-27-21(26)15-4-2-14(3-5-15)19-12-16(6-7-17(19)13-22)20(25)24-18-8-10-23-11-9-18/h2-12H,13,22H2,1H3,(H,23,24,25)
InChIKeyAMPHXCQDDJBACG-UHFFFAOYSA-N
XLogP3.25
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The IUPAC name of methyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (CID 53379691) is methyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is COC(=O)c1ccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)cc1.
What is the InChIKey of methyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The InChIKey is AMPHXCQDDJBACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-27-21(26)15-4-2-14(3-5-15)19-12-16(6-7-17(19)13-22)20(25)24-18-8-10-23-11-9-18/h2-12H,13,22H2,1H3,(H,23,24,25).
What are the key properties of methyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
methyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate has a molecular weight of 361.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is sourced from PubChem (CID 53379691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).