3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide

C24H28BrNO4 — CID 74526798

IUPAC3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)NCC1(c2ccc(OC)c(OC)c2)CCCC1
InChIInChI=1S/C24H28BrNO4/c1-28-20-10-8-19(25)14-17(20)6-11-23(27)26-16-24(12-4-5-13-24)18-7-9-21(29-2)22(15-18)30-3/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,26,27)
InChIKeyVYMDAIUEUOIQIQ-UHFFFAOYSA-N
MW474.40 g/mol
LogP5.12
Rot. Bonds8

About 3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide

3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide (PubChem CID 74526798) has the molecular formula C24H28BrNO4 and a molecular weight of 474.40 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide
PubChem CID74526798
Molecular FormulaC24H28BrNO4
Molecular Weight474.40 g/mol
Exact Mass473.12
IUPAC Name3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)NCC1(c2ccc(OC)c(OC)c2)CCCC1
InChIInChI=1S/C24H28BrNO4/c1-28-20-10-8-19(25)14-17(20)6-11-23(27)26-16-24(12-4-5-13-24)18-7-9-21(29-2)22(15-18)30-3/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,26,27)
InChIKeyVYMDAIUEUOIQIQ-UHFFFAOYSA-N
XLogP5.12
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643292
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide
CID 1095830
(E)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1322060
N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 78911973
N'-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]oxamide
CID 27262045
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 26555434
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
2-amino-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]acetamide;hydrochloride
CID 119325911
3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
CID 77064958
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 8781214
4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate
CID 3678737
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318684

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide (CID 74526798) is 3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide is COc1ccc(Br)cc1C=CC(=O)NCC1(c2ccc(OC)c(OC)c2)CCCC1.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide?
The InChIKey is VYMDAIUEUOIQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO4/c1-28-20-10-8-19(25)14-17(20)6-11-23(27)26-16-24(12-4-5-13-24)18-7-9-21(29-2)22(15-18)30-3/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,26,27).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide?
3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide has a molecular weight of 474.40 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide is sourced from PubChem (CID 74526798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).