3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide

C25H25BrN2O3 — CID 4219333

IUPAC3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(N(C)C)cc2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H25BrN2O3/c1-28(2)21-12-10-20(11-13-21)27-24(29)14-9-19-15-22(26)25(23(16-19)30-3)31-17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3,(H,27,29)
InChIKeyBDZZUYOXLCCWMX-UHFFFAOYSA-N
MW481.39 g/mol
LogP5.75
Rot. Bonds8

About 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide

3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide (PubChem CID 4219333) has the molecular formula C25H25BrN2O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide
PubChem CID4219333
Molecular FormulaC25H25BrN2O3
Molecular Weight481.39 g/mol
Exact Mass480.10
IUPAC Name3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(N(C)C)cc2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H25BrN2O3/c1-28(2)21-12-10-20(11-13-21)27-24(29)14-9-19-15-22(26)25(23(16-19)30-3)31-17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3,(H,27,29)
InChIKeyBDZZUYOXLCCWMX-UHFFFAOYSA-N
XLogP5.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 3521503
(E)-N-[4-(dimethylamino)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1190683
N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 3368455
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 5044357
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 53267420
(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 19191926
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
(E)-N-[4-(dimethylamino)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 78776552
N-[4-(dimethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5183388
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188948

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide?
The IUPAC name of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide (CID 4219333) is 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide?
The canonical SMILES for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc(N(C)C)cc2)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide?
The InChIKey is BDZZUYOXLCCWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O3/c1-28(2)21-12-10-20(11-13-21)27-24(29)14-9-19-15-22(26)25(23(16-19)30-3)31-17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3,(H,27,29).
What are the key properties of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide?
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide has a molecular weight of 481.39 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 4219333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).