(E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide

C17H16BrNO2 — CID 2060872

IUPAC(E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C17H16BrNO2/c1-12-6-8-16(21-2)15(10-12)19-17(20)9-7-13-4-3-5-14(18)11-13/h3-11H,1-2H3,(H,19,20)/b9-7+
InChIKeyNCJLTDYGEGBWFA-VQHVLOKHSA-N
MW346.22 g/mol
LogP4.42
Rot. Bonds4

About (E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide

(E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 2060872) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID2060872
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name(E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C17H16BrNO2/c1-12-6-8-16(21-2)15(10-12)19-17(20)9-7-13-4-3-5-14(18)11-13/h3-11H,1-2H3,(H,19,20)/b9-7+
InChIKeyNCJLTDYGEGBWFA-VQHVLOKHSA-N
XLogP4.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 6025660
3-(3-chlorophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 887196
(E)-N-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 8763498
(E)-3-(4-acetamidophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 31252704
(E)-3-(3-amino-4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 39423073
methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 3402722
(E)-N-(2-methoxy-5-methylphenyl)-3-(2-methylphenyl)prop-2-enamide
CID 9098414
(E)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 46551428
N-(5-bromo-2-methoxyphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 76890359
(E)-3-(4-aminophenyl)-N-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 115343777
N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 76890361
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9098331

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 2060872) is (E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide is COc1ccc(C)cc1NC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is NCJLTDYGEGBWFA-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-12-6-8-16(21-2)15(10-12)19-17(20)9-7-13-4-3-5-14(18)11-13/h3-11H,1-2H3,(H,19,20)/b9-7+.
What are the key properties of (E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
(E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 346.22 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 2060872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).