4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide

C23H21N3O3 — CID 2131950

IUPAC4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C23H21N3O3/c1-29-20-11-9-19(10-12-20)22(27)26-21(14-17-6-3-2-4-7-17)23(28)25-16-18-8-5-13-24-15-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b21-14+
InChIKeySDDRZSVCYLQWAK-KGENOOAVSA-N
MW387.44 g/mol
LogP3.18
Rot. Bonds7

About 4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide

4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide (PubChem CID 2131950) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
PubChem CID2131950
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C23H21N3O3/c1-29-20-11-9-19(10-12-20)22(27)26-21(14-17-6-3-2-4-7-17)23(28)25-16-18-8-5-13-24-15-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b21-14+
InChIKeySDDRZSVCYLQWAK-KGENOOAVSA-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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Related Compounds

N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 1345628
(Z)-3-(4-methoxyphenyl)-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 749217
N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1316968
N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 4279184
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632
N-[1-(furan-2-yl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-3-methoxybenzamide
CID 76532197
N-[1-(furan-2-yl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 675144
N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methoxybenzamide
CID 3118594
4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
CID 7381277
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
methyl 2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoate
CID 2933415

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide (CID 2131950) is 4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide is COc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCc2cccnc2)cc1.
What is the InChIKey of 4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
The InChIKey is SDDRZSVCYLQWAK-KGENOOAVSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-29-20-11-9-19(10-12-20)22(27)26-21(14-17-6-3-2-4-7-17)23(28)25-16-18-8-5-13-24-15-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b21-14+.
What are the key properties of 4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
4-methoxy-N-[(E)-3-oxo-1-phenyl-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 4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 2131950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).