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

C20H22BrNO3 — CID 3609186

IUPAC3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide
SMILESCCCCOc1ccccc1NC(=O)C=Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C20H22BrNO3/c1-3-4-13-25-19-8-6-5-7-17(19)22-20(23)12-10-15-9-11-18(24-2)16(21)14-15/h5-12,14H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyMSTIEIMAFAUNHA-UHFFFAOYSA-N
MW404.30 g/mol
LogP5.29
Rot. Bonds8

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

3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide (PubChem CID 3609186) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide
PubChem CID3609186
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide
SMILESCCCCOc1ccccc1NC(=O)C=Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C20H22BrNO3/c1-3-4-13-25-19-8-6-5-7-17(19)22-20(23)12-10-15-9-11-18(24-2)16(21)14-15/h5-12,14H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyMSTIEIMAFAUNHA-UHFFFAOYSA-N
XLogP5.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.30
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-N-(2-butoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 166162419
(E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 52707582
(E)-3-(3-butoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide
CID 89064875
(E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 1183443
3-(3-bromo-4-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 5099183
N-(2-ethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433188
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
(E)-N-(2-butoxyphenyl)-3-(1-ethylindol-5-yl)prop-2-enamide
CID 166162428
(Z)-N-(2-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 20834743
N-(2-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 3127031

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide (CID 3609186) is 3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide is CCCCOc1ccccc1NC(=O)C=Cc1ccc(OC)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide?
The InChIKey is MSTIEIMAFAUNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-3-4-13-25-19-8-6-5-7-17(19)22-20(23)12-10-15-9-11-18(24-2)16(21)14-15/h5-12,14H,3-4,13H2,1-2H3,(H,22,23).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide?
3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide has a molecular weight of 404.30 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3609186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).