3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide

C19H19BrN2O2 — CID 74623628

IUPAC3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C=Cc1ccccc1Br
InChIInChI=1S/C19H19BrN2O2/c1-13-6-5-7-14(2)19(13)22-18(24)12-21-17(23)11-10-15-8-3-4-9-16(15)20/h3-11H,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyVXMCMXZZKFPTPL-UHFFFAOYSA-N
MW387.28 g/mol
LogP3.83
Rot. Bonds5

About 3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide

3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide (PubChem CID 74623628) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide
PubChem CID74623628
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Name3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C=Cc1ccccc1Br
InChIInChI=1S/C19H19BrN2O2/c1-13-6-5-7-14(2)19(13)22-18(24)12-21-17(23)11-10-15-8-3-4-9-16(15)20/h3-11H,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyVXMCMXZZKFPTPL-UHFFFAOYSA-N
XLogP3.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 53.83
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

(E)-3-(2-bromophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]prop-2-enamide
CID 40730718
(E)-3-naphthalen-1-yl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 46604017
(E)-3-(2-chlorophenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 26713975
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78779594
tert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918840
(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide
CID 51108653
(E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 65037251
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylacetamide
CID 7676704
(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 9426898
(Z)-3-(2-methylphenyl)-N-propylprop-2-enamide
CID 97305683
2-bromo-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 8500775

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of 3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide (CID 74623628) is 3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for 3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for 3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide is Cc1cccc(C)c1NC(=O)CNC(=O)C=Cc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide?
The InChIKey is VXMCMXZZKFPTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c1-13-6-5-7-14(2)19(13)22-18(24)12-21-17(23)11-10-15-8-3-4-9-16(15)20/h3-11H,12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide?
3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide has a molecular weight of 387.28 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 74623628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).