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

C23H18BrClN2O2 — CID 2910041

IUPACN-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
SMILESO=C(NCc1ccccc1)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H18BrClN2O2/c24-19-10-8-18(9-11-19)22(28)27-21(14-16-6-12-20(25)13-7-16)23(29)26-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,26,29)(H,27,28)
InChIKeyVEQMPVHVVGXJHF-UHFFFAOYSA-N
MW469.77 g/mol
LogP5.19
Rot. Bonds6

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

N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide (PubChem CID 2910041) has the molecular formula C23H18BrClN2O2 and a molecular weight of 469.77 g/mol. Its IUPAC name is N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
PubChem CID2910041
Molecular FormulaC23H18BrClN2O2
Molecular Weight469.77 g/mol
Exact Mass468.02
IUPAC NameN-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
SMILESO=C(NCc1ccccc1)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H18BrClN2O2/c24-19-10-8-18(9-11-19)22(28)27-21(14-16-6-12-20(25)13-7-16)23(29)26-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,26,29)(H,27,28)
InChIKeyVEQMPVHVVGXJHF-UHFFFAOYSA-N
XLogP5.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.77
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1316968
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2254916
N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
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-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide
CID 35794715
2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 3126165
N-[3-(benzylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1330234
3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 7290554
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
CID 7263753

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide?
The IUPAC name of N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide (CID 2910041) is N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide.
What is the SMILES notation for N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide?
The canonical SMILES for N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide is O=C(NCc1ccccc1)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide?
The InChIKey is VEQMPVHVVGXJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClN2O2/c24-19-10-8-18(9-11-19)22(28)27-21(14-16-6-12-20(25)13-7-16)23(29)26-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,26,29)(H,27,28).
What are the key properties of N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide?
N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide has a molecular weight of 469.77 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide is sourced from PubChem (CID 2910041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).