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

C19H19BrN2O2 — CID 8967218

IUPAC4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)/C=C/c2ccccc2Br)cc1
InChIInChI=1S/C19H19BrN2O2/c1-21-19(24)16-9-7-14(8-10-16)13-22(2)18(23)12-11-15-5-3-4-6-17(15)20/h3-12H,13H2,1-2H3,(H,21,24)/b12-11+
InChIKeyIYLGZWRUWPGSDJ-VAWYXSNFSA-N
MW387.28 g/mol
LogP3.48
Rot. Bonds5

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

4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 8967218) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID8967218
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Name4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)/C=C/c2ccccc2Br)cc1
InChIInChI=1S/C19H19BrN2O2/c1-21-19(24)16-9-7-14(8-10-16)13-22(2)18(23)12-11-15-5-3-4-6-17(15)20/h3-12H,13H2,1-2H3,(H,21,24)/b12-11+
InChIKeyIYLGZWRUWPGSDJ-VAWYXSNFSA-N
XLogP3.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 8964734
4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966677
N-methyl-4-[[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 8966054
(E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78781520
4-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967943
4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966120
4-[[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967994
4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966787
4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966362
4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966743
4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide
CID 114014417
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide (CID 8967218) is 4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)C(=O)/C=C/c2ccccc2Br)cc1.
What is the InChIKey of 4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is IYLGZWRUWPGSDJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c1-21-19(24)16-9-7-14(8-10-16)13-22(2)18(23)12-11-15-5-3-4-6-17(15)20/h3-12H,13H2,1-2H3,(H,21,24)/b12-11+.
What are the key properties of 4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 387.28 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 8967218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).