(E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide

C23H22N4O2 — CID 58319426

IUPAC(E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2ccc(C(=O)Cc3cccnc3N)cc2)cc1
InChIInChI=1S/C23H22N4O2/c24-20-10-5-16(6-11-20)7-12-22(29)27-15-17-3-8-18(9-4-17)21(28)14-19-2-1-13-26-23(19)25/h1-13H,14-15,24H2,(H2,25,26)(H,27,29)/b12-7+
InChIKeyJNSVGDGPMIZSFT-KPKJPENVSA-N
MW386.46 g/mol
LogP3.00
Rot. Bonds7

About (E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide

(E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide (PubChem CID 58319426) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide
PubChem CID58319426
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name(E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2ccc(C(=O)Cc3cccnc3N)cc2)cc1
InChIInChI=1S/C23H22N4O2/c24-20-10-5-16(6-11-20)7-12-22(29)27-15-17-3-8-18(9-4-17)21(28)14-19-2-1-13-26-23(19)25/h1-13H,14-15,24H2,(H2,25,26)(H,27,29)/b12-7+
InChIKeyJNSVGDGPMIZSFT-KPKJPENVSA-N
XLogP3.00
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.00
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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Related Compounds

(E)-3-(4-aminophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 84555657
(E)-3-(4-aminophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 84557574
(E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide
CID 115344050
N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide
CID 67078369
(E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide
CID 113290891
N-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide
CID 67078706
(E)-3-(4-aminophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 114181941
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
(E)-3-(4-aminophenyl)-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
CID 115343943
(E)-3-(4-aminophenyl)-N-pyridin-2-ylprop-2-enamide
CID 115342586
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 895858
(E)-3-(3-aminophenyl)-N-[(4-hydroxyphenyl)methyl]prop-2-enamide
CID 114332120

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide (CID 58319426) is (E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2ccc(C(=O)Cc3cccnc3N)cc2)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide?
The InChIKey is JNSVGDGPMIZSFT-KPKJPENVSA-N. The full InChI is InChI=1S/C23H22N4O2/c24-20-10-5-16(6-11-20)7-12-22(29)27-15-17-3-8-18(9-4-17)21(28)14-19-2-1-13-26-23(19)25/h1-13H,14-15,24H2,(H2,25,26)(H,27,29)/b12-7+.
What are the key properties of (E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide?
(E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide has a molecular weight of 386.46 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 58319426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).