N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide

C23H21N3O3 — CID 5442665

IUPACN-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C23H21N3O3/c1-29-20-11-9-17(10-12-20)14-21(26-22(27)19-7-3-2-4-8-19)23(28)25-16-18-6-5-13-24-15-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b21-14-
InChIKeyKKDANILRTKQMGA-STZFKDTASA-N
MW387.44 g/mol
LogP3.18
Rot. Bonds7

About N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide (PubChem CID 5442665) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
PubChem CID5442665
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC NameN-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C23H21N3O3/c1-29-20-11-9-17(10-12-20)14-21(26-22(27)19-7-3-2-4-8-19)23(28)25-16-18-6-5-13-24-15-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b21-14-
InChIKeyKKDANILRTKQMGA-STZFKDTASA-N
XLogP3.18
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide (CID 5442665) is N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2cccnc2)cc1.
What is the InChIKey of N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
The InChIKey is KKDANILRTKQMGA-STZFKDTASA-N. The full InChI is InChI=1S/C23H21N3O3/c1-29-20-11-9-17(10-12-20)14-21(26-22(27)19-7-3-2-4-8-19)23(28)25-16-18-6-5-13-24-15-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b21-14-.
What are the key properties of N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide has a molecular weight of 387.44 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 5442665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).