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

C17H15BrN2O2 — CID 24635591

IUPAC4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)/C=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C17H15BrN2O2/c1-19-17(22)13-6-8-15(9-7-13)20-16(21)10-5-12-3-2-4-14(18)11-12/h2-11H,1H3,(H,19,22)(H,20,21)/b10-5+
InChIKeyASKBCLIYCVZMPF-BJMVGYQFSA-N
MW359.22 g/mol
LogP3.46
Rot. Bonds4

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

4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide (PubChem CID 24635591) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide
PubChem CID24635591
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)/C=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C17H15BrN2O2/c1-19-17(22)13-6-8-15(9-7-13)20-16(21)10-5-12-3-2-4-14(18)11-12/h2-11H,1H3,(H,19,22)(H,20,21)/b10-5+
InChIKeyASKBCLIYCVZMPF-BJMVGYQFSA-N
XLogP3.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.46
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-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
(E)-3-(3-bromophenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 16551375
(E)-3-(4-acetamidophenyl)-N-(3-bromophenyl)prop-2-enamide
CID 35437293
N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 9164572
3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide
CID 70312117
4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46557826
(E)-3-(3-bromophenyl)-N-(3,5-dichlorophenyl)prop-2-enamide
CID 6158871
N-methyl-3-[[(E)-3-(3-phenylphenyl)prop-2-enoyl]amino]benzamide
CID 38924103
[4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931443
(E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9106995
(E)-3-(3-bromophenyl)-N-(1H-pyrazol-4-yl)prop-2-enamide
CID 43430724

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide (CID 24635591) is 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide is CNC(=O)c1ccc(NC(=O)/C=C/c2cccc(Br)c2)cc1.
What is the InChIKey of 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide?
The InChIKey is ASKBCLIYCVZMPF-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c1-19-17(22)13-6-8-15(9-7-13)20-16(21)10-5-12-3-2-4-14(18)11-12/h2-11H,1H3,(H,19,22)(H,20,21)/b10-5+.
What are the key properties of 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide?
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide has a molecular weight of 359.22 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide is sourced from PubChem (CID 24635591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).