(E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide

C20H22BrNO3 — CID 2450532

IUPAC(E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCCOc1ccc(CN(C)C(=O)/C=C/c2cccc(Br)c2)cc1OC
InChIInChI=1S/C20H22BrNO3/c1-4-25-18-10-8-16(13-19(18)24-3)14-22(2)20(23)11-9-15-6-5-7-17(21)12-15/h5-13H,4,14H2,1-3H3/b11-9+
InChIKeyFGRRKLMLXJSZJY-PKNBQFBNSA-N
MW404.30 g/mol
LogP4.53
Rot. Bonds7

About (E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide

(E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide (PubChem CID 2450532) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
PubChem CID2450532
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name(E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCCOc1ccc(CN(C)C(=O)/C=C/c2cccc(Br)c2)cc1OC
InChIInChI=1S/C20H22BrNO3/c1-4-25-18-10-8-16(13-19(18)24-3)14-22(2)20(23)11-9-15-6-5-7-17(21)12-15/h5-13H,4,14H2,1-3H3/b11-9+
InChIKeyFGRRKLMLXJSZJY-PKNBQFBNSA-N
XLogP4.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(4-ethoxy-3-methoxyphenyl)-N-methylprop-2-enamide
CID 719551
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 8960830
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856794
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 30798112
4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966743
ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate
CID 55007873
(E)-N-[(3-methoxyphenyl)methyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 29251286
(3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 9097097
(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6218321
methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate
CID 54978951
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 30798114
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 9468468

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide (CID 2450532) is (E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide is CCOc1ccc(CN(C)C(=O)/C=C/c2cccc(Br)c2)cc1OC.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is FGRRKLMLXJSZJY-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-4-25-18-10-8-16(13-19(18)24-3)14-22(2)20(23)11-9-15-6-5-7-17(21)12-15/h5-13H,4,14H2,1-3H3/b11-9+.
What are the key properties of (E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide?
(E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 404.30 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 2450532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).