4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide

C20H22BrNO4 — CID 9090762

IUPAC4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
SMILESC=CCOc1ccc(CN(C)C(=O)c2cc(OC)c(Br)c(OC)c2)cc1
InChIInChI=1S/C20H22BrNO4/c1-5-10-26-16-8-6-14(7-9-16)13-22(2)20(23)15-11-17(24-3)19(21)18(12-15)25-4/h5-9,11-12H,1,10,13H2,2-4H3
InChIKeyJKYJVCHKKBYXCQ-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.30
Rot. Bonds8

About 4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide

4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide (PubChem CID 9090762) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is 4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
PubChem CID9090762
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
SMILESC=CCOc1ccc(CN(C)C(=O)c2cc(OC)c(Br)c(OC)c2)cc1
InChIInChI=1S/C20H22BrNO4/c1-5-10-26-16-8-6-14(7-9-16)13-22(2)20(23)15-11-17(24-3)19(21)18(12-15)25-4/h5-9,11-12H,1,10,13H2,2-4H3
InChIKeyJKYJVCHKKBYXCQ-UHFFFAOYSA-N
XLogP4.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24544796
3-bromo-4-ethoxy-N-[(4-ethoxyphenyl)methyl]-5-methoxy-N-methylbenzamide
CID 34865376
N-benzyl-3-methoxy-N-methyl-4-prop-2-enoxybenzamide
CID 134016517
2-hydroxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
CID 31180128
4-bromo-3,5-dimethoxy-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
CID 17412285
3-benzamido-N,4-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
CID 46410979
4-amino-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 61114285
N-[[4-(difluoromethoxy)phenyl]methyl]-3,5-dimethoxy-N,4-dimethylbenzamide
CID 31238666
3-amino-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazine-2-carboxamide
CID 46577740
3-amino-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide
CID 54868947
2-ethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
CID 60636038
N-[(4-bromophenyl)methyl]-4-fluoro-3-methoxy-N-methylbenzamide
CID 80960501

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide?
The IUPAC name of 4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide (CID 9090762) is 4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide is C=CCOc1ccc(CN(C)C(=O)c2cc(OC)c(Br)c(OC)c2)cc1.
What is the InChIKey of 4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide?
The InChIKey is JKYJVCHKKBYXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-5-10-26-16-8-6-14(7-9-16)13-22(2)20(23)15-11-17(24-3)19(21)18(12-15)25-4/h5-9,11-12H,1,10,13H2,2-4H3.
What are the key properties of 4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide?
4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide has a molecular weight of 420.30 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide is sourced from PubChem (CID 9090762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).