N-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide

C20H22BrNO2 — CID 3590404

IUPACN-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide
SMILESCCCCOc1ccc(C=CC(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C20H22BrNO2/c1-3-4-13-24-17-9-6-16(7-10-17)8-12-20(23)22-19-11-5-15(2)14-18(19)21/h5-12,14H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyATAGYMMUBCOAMP-UHFFFAOYSA-N
MW388.31 g/mol
LogP5.59
Rot. Bonds7

About N-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide

N-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide (PubChem CID 3590404) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide
PubChem CID3590404
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC NameN-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide
SMILESCCCCOc1ccc(C=CC(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C20H22BrNO2/c1-3-4-13-24-17-9-6-16(7-10-17)8-12-20(23)22-19-11-5-15(2)14-18(19)21/h5-12,14H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyATAGYMMUBCOAMP-UHFFFAOYSA-N
XLogP5.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4-methylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 1186028
N-(4-hexoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 4939379
(E)-N-(2-bromo-4-ethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 53268229
3-(4-butoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4088773
N-(2-bromo-4-methylphenyl)-4-(4-methylphenoxy)butanamide
CID 7695554
N-(3-bromophenyl)-3-(4-butoxyphenyl)prop-2-enamide
CID 5049931
3-(4-butoxyphenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 2792142
(E)-N-(2-fluoro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 26522932
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9495445
(E)-N-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 805674
(E)-N-(4-amino-2-bromophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 100829899
3-(4-bromophenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 4256749

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide (CID 3590404) is N-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide is CCCCOc1ccc(C=CC(=O)Nc2ccc(C)cc2Br)cc1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide?
The InChIKey is ATAGYMMUBCOAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-3-4-13-24-17-9-6-16(7-10-17)8-12-20(23)22-19-11-5-15(2)14-18(19)21/h5-12,14H,3-4,13H2,1-2H3,(H,22,23).
What are the key properties of N-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide?
N-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide has a molecular weight of 388.31 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3590404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).