(E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide

C18H18BrNO3 — CID 55596614

IUPAC(E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2cccc(Br)c2)c(OC)c1
InChIInChI=1S/C18H18BrNO3/c1-22-16-8-6-14(17(11-16)23-2)7-9-18(21)20-12-13-4-3-5-15(19)10-13/h3-11H,12H2,1-2H3,(H,20,21)/b9-7+
InChIKeyTVPCVEMOUZSKPT-VQHVLOKHSA-N
MW376.25 g/mol
LogP3.80
Rot. Bonds6

About (E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 55596614) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is (E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
PubChem CID55596614
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name(E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2cccc(Br)c2)c(OC)c1
InChIInChI=1S/C18H18BrNO3/c1-22-16-8-6-14(17(11-16)23-2)7-9-18(21)20-12-13-4-3-5-15(19)10-13/h3-11H,12H2,1-2H3,(H,20,21)/b9-7+
InChIKeyTVPCVEMOUZSKPT-VQHVLOKHSA-N
XLogP3.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9495750
N-[3-[[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 55893037
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46524786
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
(E)-3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 1178359
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 38283573
(E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 37426781
N-butan-2-yl-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3598582
(E)-3-(2-chloro-3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 45051346

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (CID 55596614) is (E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2cccc(Br)c2)c(OC)c1.
What is the InChIKey of (E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is TVPCVEMOUZSKPT-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-22-16-8-6-14(17(11-16)23-2)7-9-18(21)20-12-13-4-3-5-15(19)10-13/h3-11H,12H2,1-2H3,(H,20,21)/b9-7+.
What are the key properties of (E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 376.25 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55596614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).