N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide

C24H21BrN2O3 — CID 1316968

IUPACN-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccc(Br)cc2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C24H21BrN2O3/c1-30-21-13-7-17(8-14-21)15-22(24(29)26-16-18-5-3-2-4-6-18)27-23(28)19-9-11-20(25)12-10-19/h2-15H,16H2,1H3,(H,26,29)(H,27,28)/b22-15+
InChIKeyIICVXBHUYKCVAP-PXLXIMEGSA-N
MW465.35 g/mol
LogP4.55
Rot. Bonds7

About N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide

N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide (PubChem CID 1316968) has the molecular formula C24H21BrN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
PubChem CID1316968
Molecular FormulaC24H21BrN2O3
Molecular Weight465.35 g/mol
Exact Mass464.07
IUPAC NameN-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccc(Br)cc2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C24H21BrN2O3/c1-30-21-13-7-17(8-14-21)15-22(24(29)26-16-18-5-3-2-4-6-18)27-23(28)19-9-11-20(25)12-10-19/h2-15H,16H2,1H3,(H,26,29)(H,27,28)/b22-15+
InChIKeyIICVXBHUYKCVAP-PXLXIMEGSA-N
XLogP4.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-(benzylamino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5438976
N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 2910041
N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 1345628
4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2131950
4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 2909772
N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 4279184
N-[1-(4-methoxyphenyl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3726338
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 3126165

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide?
The IUPAC name of N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide (CID 1316968) is N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide.
What is the SMILES notation for N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide?
The canonical SMILES for N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide is COc1ccc(/C=C(/NC(=O)c2ccc(Br)cc2)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide?
The InChIKey is IICVXBHUYKCVAP-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H21BrN2O3/c1-30-21-13-7-17(8-14-21)15-22(24(29)26-16-18-5-3-2-4-6-18)27-23(28)19-9-11-20(25)12-10-19/h2-15H,16H2,1H3,(H,26,29)(H,27,28)/b22-15+.
What are the key properties of N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide?
N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide has a molecular weight of 465.35 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide is sourced from PubChem (CID 1316968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).