(4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate

C19H15IN2O2 — CID 146036323

IUPAC(4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate
SMILESO=C(Oc1ccc(I)cc1)c1ccccc1NCc1ccncc1
InChIInChI=1S/C19H15IN2O2/c20-15-5-7-16(8-6-15)24-19(23)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2
InChIKeyJAUFGXQYKJVSLU-UHFFFAOYSA-N
MW430.25 g/mol
LogP4.52
Rot. Bonds5

About (4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate

(4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate (PubChem CID 146036323) has the molecular formula C19H15IN2O2 and a molecular weight of 430.25 g/mol. Its IUPAC name is (4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate.

Molecular Properties

Compound Name(4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate
PubChem CID146036323
Molecular FormulaC19H15IN2O2
Molecular Weight430.25 g/mol
Exact Mass430.02
IUPAC Name(4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate
SMILESO=C(Oc1ccc(I)cc1)c1ccccc1NCc1ccncc1
InChIInChI=1S/C19H15IN2O2/c20-15-5-7-16(8-6-15)24-19(23)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2
InChIKeyJAUFGXQYKJVSLU-UHFFFAOYSA-N
XLogP4.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(pyridin-4-ylmethylamino)benzoate
CID 3280709
N-[2-(aminomethyl)phenyl]-2-(pyridin-4-ylmethylamino)benzamide
CID 174430362
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
2-amino-3-(pyridin-4-ylmethylamino)benzamide
CID 115544647
methyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109350231
methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride
CID 141081595
(4-iodophenyl) 2-bromobenzoate
CID 7924344
N-pent-2-en-3-yloxy-2-(pyridin-4-ylmethylamino)benzamide
CID 91322862
N-(3-phenylmethoxypropoxy)-2-(pyridin-4-ylmethylamino)benzamide
CID 87281885
N-[(4-methylphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 11244953
N-(3-phenylpropyl)-2-(pyridin-4-ylmethylamino)benzamide
CID 15462164
N-hexoxy-2-(pyridin-4-ylmethylamino)benzamide
CID 91261880

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate?
The IUPAC name of (4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate (CID 146036323) is (4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate.
What is the SMILES notation for (4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate?
The canonical SMILES for (4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate is O=C(Oc1ccc(I)cc1)c1ccccc1NCc1ccncc1.
What is the InChIKey of (4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate?
The InChIKey is JAUFGXQYKJVSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15IN2O2/c20-15-5-7-16(8-6-15)24-19(23)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2.
What are the key properties of (4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate?
(4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate has a molecular weight of 430.25 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate is sourced from PubChem (CID 146036323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).