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

C23H21N3O3 — CID 1345628

IUPACN-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C23H21N3O3/c1-29-20-9-7-17(8-10-20)15-21(26-22(27)19-5-3-2-4-6-19)23(28)25-16-18-11-13-24-14-12-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b21-15+
InChIKeyAWGAQAPSWVUNQJ-RCCKNPSSSA-N
MW387.44 g/mol
LogP3.18
Rot. Bonds7

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

N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide (PubChem CID 1345628) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
PubChem CID1345628
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC NameN-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C23H21N3O3/c1-29-20-9-7-17(8-10-20)15-21(26-22(27)19-5-3-2-4-6-19)23(28)25-16-18-11-13-24-14-12-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b21-15+
InChIKeyAWGAQAPSWVUNQJ-RCCKNPSSSA-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-[(Z)-1-(4-fluorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2891645
N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1316968
4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2131950
N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 58586094
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
N-[1-(4-methoxyphenyl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3726338
4-methyl-N-[(Z)-3-oxo-1-(3-phenoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2891594
N-[(E)-3-(benzylamino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5438976
N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
N-[(E)-1-(4-methoxyphenyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1218137

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide (CID 1345628) is N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2ccncc2)cc1.
What is the InChIKey of N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide?
The InChIKey is AWGAQAPSWVUNQJ-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-29-20-9-7-17(8-10-20)15-21(26-22(27)19-5-3-2-4-6-19)23(28)25-16-18-11-13-24-14-12-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b21-15+.
What are the key properties of N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide?
N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-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-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 1345628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).