3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide

C20H22BrFN2O2 — CID 55337279

IUPAC3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1cccc(C(CNC(=O)C=Cc2cc(Br)ccc2F)N(C)C)c1
InChIInChI=1S/C20H22BrFN2O2/c1-24(2)19(15-5-4-6-17(12-15)26-3)13-23-20(25)10-7-14-11-16(21)8-9-18(14)22/h4-12,19H,13H2,1-3H3,(H,23,25)
InChIKeyYZFOLMVAXVZUPN-UHFFFAOYSA-N
MW421.31 g/mol
LogP4.03
Rot. Bonds7

About 3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide

3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 55337279) has the molecular formula C20H22BrFN2O2 and a molecular weight of 421.31 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID55337279
Molecular FormulaC20H22BrFN2O2
Molecular Weight421.31 g/mol
Exact Mass420.08
IUPAC Name3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1cccc(C(CNC(=O)C=Cc2cc(Br)ccc2F)N(C)C)c1
InChIInChI=1S/C20H22BrFN2O2/c1-24(2)19(15-5-4-6-17(12-15)26-3)13-23-20(25)10-7-14-11-16(21)8-9-18(14)22/h4-12,19H,13H2,1-3H3,(H,23,25)
InChIKeyYZFOLMVAXVZUPN-UHFFFAOYSA-N
XLogP4.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 51931070
(E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 43072507
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
2-(4-bromophenoxy)-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
CID 8796210
(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55454127
5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82010450
2-bromo-5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 78849646
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
4-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide
CID 24710565
3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
CID 94585461
2-bromo-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 8795965
2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 119830994

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide (CID 55337279) is 3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide is COc1cccc(C(CNC(=O)C=Cc2cc(Br)ccc2F)N(C)C)c1.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is YZFOLMVAXVZUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O2/c1-24(2)19(15-5-4-6-17(12-15)26-3)13-23-20(25)10-7-14-11-16(21)8-9-18(14)22/h4-12,19H,13H2,1-3H3,(H,23,25).
What are the key properties of 3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide?
3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 421.31 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 55337279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).