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

C17H16BrNO2 — CID 61400451

IUPAC(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO2/c1-21-16-9-4-13(5-10-16)6-11-17(20)19-12-14-2-7-15(18)8-3-14/h2-11H,12H2,1H3,(H,19,20)/b11-6+
InChIKeyAGUJGRALLQUYFV-IZZDOVSWSA-N
MW346.22 g/mol
LogP3.79
Rot. Bonds5

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

(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 61400451) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is (E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID61400451
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO2/c1-21-16-9-4-13(5-10-16)6-11-17(20)19-12-14-2-7-15(18)8-3-14/h2-11H,12H2,1H3,(H,19,20)/b11-6+
InChIKeyAGUJGRALLQUYFV-IZZDOVSWSA-N
XLogP3.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.79
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

N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426
N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 897847
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
diethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium
CID 8947680
(E)-N-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 100509478
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627
(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
N-[(4-methoxyphenyl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18162307
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1472319
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 61400451) is (E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is AGUJGRALLQUYFV-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-21-16-9-4-13(5-10-16)6-11-17(20)19-12-14-2-7-15(18)8-3-14/h2-11H,12H2,1H3,(H,19,20)/b11-6+.
What are the key properties of (E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 346.22 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 61400451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).