N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide

C21H24BrNO5 — CID 24551293

IUPACN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NCCc2cc(OC)c(OC)cc2Br)cc1OC
InChIInChI=1S/C21H24BrNO5/c1-5-10-28-17-7-6-15(12-18(17)25-2)21(24)23-9-8-14-11-19(26-3)20(27-4)13-16(14)22/h5-7,11-13H,1,8-10H2,2-4H3,(H,23,24)
InChIKeyQHVJGBRPYRCLSB-UHFFFAOYSA-N
MW450.33 g/mol
LogP4.01
Rot. Bonds10

About N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide

N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide (PubChem CID 24551293) has the molecular formula C21H24BrNO5 and a molecular weight of 450.33 g/mol. Its IUPAC name is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
PubChem CID24551293
Molecular FormulaC21H24BrNO5
Molecular Weight450.33 g/mol
Exact Mass449.08
IUPAC NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NCCc2cc(OC)c(OC)cc2Br)cc1OC
InChIInChI=1S/C21H24BrNO5/c1-5-10-28-17-7-6-15(12-18(17)25-2)21(24)23-9-8-14-11-19(26-3)20(27-4)13-16(14)22/h5-7,11-13H,1,8-10H2,2-4H3,(H,23,24)
InChIKeyQHVJGBRPYRCLSB-UHFFFAOYSA-N
XLogP4.01
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[2-(methylamino)ethyl]-4-prop-2-enoxybenzamide;hydrochloride
CID 119503473
3-methoxy-N-(3-phenylpropyl)-4-prop-2-enoxybenzamide
CID 27647355
4-(2-amino-2-oxoethoxy)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide
CID 24517297
3-methoxy-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-prop-2-enoxybenzamide
CID 33159433
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-difluorobenzamide
CID 9247147
3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide
CID 46474946
3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249472
3-methoxy-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-prop-2-enoxybenzamide
CID 55575895
N-(3-amino-2-methylpropyl)-3-methoxy-4-prop-2-enoxybenzamide
CID 119998178
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide
CID 17218396
N-(3-amino-2-methylpropyl)-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride
CID 119998177

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide?
The IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide (CID 24551293) is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)NCCc2cc(OC)c(OC)cc2Br)cc1OC.
What is the InChIKey of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide?
The InChIKey is QHVJGBRPYRCLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO5/c1-5-10-28-17-7-6-15(12-18(17)25-2)21(24)23-9-8-14-11-19(26-3)20(27-4)13-16(14)22/h5-7,11-13H,1,8-10H2,2-4H3,(H,23,24).
What are the key properties of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide?
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide has a molecular weight of 450.33 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 24551293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).