(E)-N-(2-aminophenyl)-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]prop-2-enamide

C20H19N5O — CID 22478644

IUPAC(E)-N-(2-aminophenyl)-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(NCc2ccncc2)nc1
InChIInChI=1S/C20H19N5O/c21-17-3-1-2-4-18(17)25-20(26)8-6-15-5-7-19(23-13-15)24-14-16-9-11-22-12-10-16/h1-13H,14,21H2,(H,23,24)(H,25,26)/b8-6+
InChIKeyLNPMPEGFAKHQAB-SOFGYWHQSA-N
MW345.41 g/mol
LogP3.32
Rot. Bonds6

About (E)-N-(2-aminophenyl)-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]prop-2-enamide (PubChem CID 22478644) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]prop-2-enamide
PubChem CID22478644
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name(E)-N-(2-aminophenyl)-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(NCc2ccncc2)nc1
InChIInChI=1S/C20H19N5O/c21-17-3-1-2-4-18(17)25-20(26)8-6-15-5-7-19(23-13-15)24-14-16-9-11-22-12-10-16/h1-13H,14,21H2,(H,23,24)(H,25,26)/b8-6+
InChIKeyLNPMPEGFAKHQAB-SOFGYWHQSA-N
XLogP3.32
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]prop-2-enamide (CID 22478644) is (E)-N-(2-aminophenyl)-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(NCc2ccncc2)nc1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]prop-2-enamide?
The InChIKey is LNPMPEGFAKHQAB-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H19N5O/c21-17-3-1-2-4-18(17)25-20(26)8-6-15-5-7-19(23-13-15)24-14-16-9-11-22-12-10-16/h1-13H,14,21H2,(H,23,24)(H,25,26)/b8-6+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]prop-2-enamide has a molecular weight of 345.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 22478644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).