N-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide

C22H20N4O2 — CID 10044793

IUPACN-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(/C=C/C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C22H20N4O2/c23-19-5-1-2-6-20(19)26-22(28)18-10-7-16(8-11-18)9-12-21(27)25-15-17-4-3-13-24-14-17/h1-14H,15,23H2,(H,25,27)(H,26,28)/b12-9+
InChIKeyGUGKGOAKALMJOV-FMIVXFBMSA-N
MW372.43 g/mol
LogP3.25
Rot. Bonds6

About N-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide

N-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide (PubChem CID 10044793) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide
PubChem CID10044793
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC NameN-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(/C=C/C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C22H20N4O2/c23-19-5-1-2-6-20(19)26-22(28)18-10-7-16(8-11-18)9-12-21(27)25-15-17-4-3-13-24-14-17/h1-14H,15,23H2,(H,25,27)(H,26,28)/b12-9+
InChIKeyGUGKGOAKALMJOV-FMIVXFBMSA-N
XLogP3.25
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide (CID 10044793) is N-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide is Nc1ccccc1NC(=O)c1ccc(/C=C/C(=O)NCc2cccnc2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide?
The InChIKey is GUGKGOAKALMJOV-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H20N4O2/c23-19-5-1-2-6-20(19)26-22(28)18-10-7-16(8-11-18)9-12-21(27)25-15-17-4-3-13-24-14-17/h1-14H,15,23H2,(H,25,27)(H,26,28)/b12-9+.
What are the key properties of N-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide?
N-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide has a molecular weight of 372.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]benzamide is sourced from PubChem (CID 10044793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).