3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide

C23H19BrN2O2 — CID 70312117

IUPAC3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1-c1ccc(NC(=O)/C=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C23H19BrN2O2/c1-15-5-7-18(23(25)28)14-21(15)17-8-10-20(11-9-17)26-22(27)12-6-16-3-2-4-19(24)13-16/h2-14H,1H3,(H2,25,28)(H,26,27)/b12-6+
InChIKeyWBFZGTQQWZZOLN-WUXMJOGZSA-N
MW435.32 g/mol
LogP5.18
Rot. Bonds5

About 3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide

3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide (PubChem CID 70312117) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is 3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide
PubChem CID70312117
Molecular FormulaC23H19BrN2O2
Molecular Weight435.32 g/mol
Exact Mass434.06
IUPAC Name3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1-c1ccc(NC(=O)/C=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C23H19BrN2O2/c1-15-5-7-18(23(25)28)14-21(15)17-8-10-20(11-9-17)26-22(27)12-6-16-3-2-4-19(24)13-16/h2-14H,1H3,(H2,25,28)(H,26,27)/b12-6+
InChIKeyWBFZGTQQWZZOLN-WUXMJOGZSA-N
XLogP5.18
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.18
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

3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 24635591
(E)-3-(4-acetamidophenyl)-N-(3-bromophenyl)prop-2-enamide
CID 35437293
(E)-3-(3-bromophenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 16551375
4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 2677129
(E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9106995
(E)-3-(3-bromophenyl)-N-(3,5-dichlorophenyl)prop-2-enamide
CID 6158871
(E)-N-(4-acetamidophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26908907
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
3-(4-formylphenyl)-4-methylbenzamide
CID 58276727
N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide
CID 896669
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide (CID 70312117) is 3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1-c1ccc(NC(=O)/C=C/c2cccc(Br)c2)cc1.
What is the InChIKey of 3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide?
The InChIKey is WBFZGTQQWZZOLN-WUXMJOGZSA-N. The full InChI is InChI=1S/C23H19BrN2O2/c1-15-5-7-18(23(25)28)14-21(15)17-8-10-20(11-9-17)26-22(27)12-6-16-3-2-4-19(24)13-16/h2-14H,1H3,(H2,25,28)(H,26,27)/b12-6+.
What are the key properties of 3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide?
3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide has a molecular weight of 435.32 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide is sourced from PubChem (CID 70312117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).