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

C22H18BrN3O2 — CID 4279184

IUPACN-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESO=C(NCc1cccnc1)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H18BrN3O2/c23-19-10-8-16(9-11-19)13-20(26-21(27)18-6-2-1-3-7-18)22(28)25-15-17-5-4-12-24-14-17/h1-14H,15H2,(H,25,28)(H,26,27)
InChIKeyBFAVULJWDHQSSJ-UHFFFAOYSA-N
MW436.31 g/mol
LogP3.93
Rot. Bonds6

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

N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide (PubChem CID 4279184) has the molecular formula C22H18BrN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
PubChem CID4279184
Molecular FormulaC22H18BrN3O2
Molecular Weight436.31 g/mol
Exact Mass435.06
IUPAC NameN-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESO=C(NCc1cccnc1)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H18BrN3O2/c23-19-10-8-16(9-11-19)13-20(26-21(27)18-6-2-1-3-7-18)22(28)25-15-17-5-4-12-24-14-17/h1-14H,15H2,(H,25,28)(H,26,27)
InChIKeyBFAVULJWDHQSSJ-UHFFFAOYSA-N
XLogP3.93
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.93
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
4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2131950
N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 2910041
N-[1-(furan-2-yl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 675144
N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1316968
N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 1345628
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 58586094
2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 3126165
2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 5292082
(Z)-3-(4-methoxyphenyl)-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 749217

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide (CID 4279184) is N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide is O=C(NCc1cccnc1)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
The InChIKey is BFAVULJWDHQSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2/c23-19-10-8-16(9-11-19)13-20(26-21(27)18-6-2-1-3-7-18)22(28)25-15-17-5-4-12-24-14-17/h1-14H,15H2,(H,25,28)(H,26,27).
What are the key properties of N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide has a molecular weight of 436.31 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 4279184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).