(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide

C24H26BrN3O3 — CID 1001108

IUPAC(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCCn1cc(CNC(=O)/C=C/c2ccc(OC)c(COc3ccc(Br)cc3)c2)c(C)n1
InChIInChI=1S/C24H26BrN3O3/c1-4-28-15-20(17(2)27-28)14-26-24(29)12-6-18-5-11-23(30-3)19(13-18)16-31-22-9-7-21(25)8-10-22/h5-13,15H,4,14,16H2,1-3H3,(H,26,29)/b12-6+
InChIKeyAWTJGYZUGSWLHJ-WUXMJOGZSA-N
MW484.39 g/mol
LogP4.89
Rot. Bonds9

About (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide

(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 1001108) has the molecular formula C24H26BrN3O3 and a molecular weight of 484.39 g/mol. Its IUPAC name is (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID1001108
Molecular FormulaC24H26BrN3O3
Molecular Weight484.39 g/mol
Exact Mass483.12
IUPAC Name(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCCn1cc(CNC(=O)/C=C/c2ccc(OC)c(COc3ccc(Br)cc3)c2)c(C)n1
InChIInChI=1S/C24H26BrN3O3/c1-4-28-15-20(17(2)27-28)14-26-24(29)12-6-18-5-11-23(30-3)19(13-18)16-31-22-9-7-21(25)8-10-22/h5-13,15H,4,14,16H2,1-3H3,(H,26,29)/b12-6+
InChIKeyAWTJGYZUGSWLHJ-WUXMJOGZSA-N
XLogP4.89
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide (CID 1001108) is (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide is CCn1cc(CNC(=O)/C=C/c2ccc(OC)c(COc3ccc(Br)cc3)c2)c(C)n1.
What is the InChIKey of (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is AWTJGYZUGSWLHJ-WUXMJOGZSA-N. The full InChI is InChI=1S/C24H26BrN3O3/c1-4-28-15-20(17(2)27-28)14-26-24(29)12-6-18-5-11-23(30-3)19(13-18)16-31-22-9-7-21(25)8-10-22/h5-13,15H,4,14,16H2,1-3H3,(H,26,29)/b12-6+.
What are the key properties of (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 484.39 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 1001108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).