N-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C24H20BrN3O2 — CID 129440332

IUPACN-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCC(=NNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C24H20BrN3O2/c1-17(20-13-8-14-21(25)16-20)27-28-24(30)22(15-18-9-4-2-5-10-18)26-23(29)19-11-6-3-7-12-19/h2-16H,1H3,(H,26,29)(H,28,30)/b22-15+,27-17?
InChIKeyRXTAQVIXFUPAJR-IXKTZPFVSA-N
MW462.35 g/mol
LogP4.76
Rot. Bonds6

About N-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 129440332) has the molecular formula C24H20BrN3O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is N-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID129440332
Molecular FormulaC24H20BrN3O2
Molecular Weight462.35 g/mol
Exact Mass461.07
IUPAC NameN-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCC(=NNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C24H20BrN3O2/c1-17(20-13-8-14-21(25)16-20)27-28-24(30)22(15-18-9-4-2-5-10-18)26-23(29)19-11-6-3-7-12-19/h2-16H,1H3,(H,26,29)(H,28,30)/b22-15+,27-17?
InChIKeyRXTAQVIXFUPAJR-IXKTZPFVSA-N
XLogP4.76
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 3093072
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4006375
3-bromo-N-[(E)-1-(3-bromophenyl)ethylideneamino]benzamide
CID 19685670
N-[(Z)-1-(4-chlorophenyl)-3-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135459475
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 43907085
N-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 135833946
N-[1-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 135752209
[3-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 43907124
3-bromo-N-[1-(3-methylphenyl)ethylideneamino]benzamide
CID 3319660
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831595
N-[(Z)-3-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 45037766

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 129440332) is N-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is CC(=NNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of N-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is RXTAQVIXFUPAJR-IXKTZPFVSA-N. The full InChI is InChI=1S/C24H20BrN3O2/c1-17(20-13-8-14-21(25)16-20)27-28-24(30)22(15-18-9-4-2-5-10-18)26-23(29)19-11-6-3-7-12-19/h2-16H,1H3,(H,26,29)(H,28,30)/b22-15+,27-17?.
What are the key properties of N-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 462.35 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 129440332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).