(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide

C28H28N4O4 — CID 55619607

IUPAC(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCc2ccnc(-n3cccn3)c2)ccc1OCCOc1ccccc1
InChIInChI=1S/C28H28N4O4/c1-2-34-26-19-22(9-11-25(26)36-18-17-35-24-7-4-3-5-8-24)10-12-28(33)30-21-23-13-15-29-27(20-23)32-16-6-14-31-32/h3-16,19-20H,2,17-18,21H2,1H3,(H,30,33)/b12-10+
InChIKeyRFFGLWIGWSLFRI-ZRDIBKRKSA-N
MW484.56 g/mol
LogP4.45
Rot. Bonds12

About (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide

(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide (PubChem CID 55619607) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide
PubChem CID55619607
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCc2ccnc(-n3cccn3)c2)ccc1OCCOc1ccccc1
InChIInChI=1S/C28H28N4O4/c1-2-34-26-19-22(9-11-25(26)36-18-17-35-24-7-4-3-5-8-24)10-12-28(33)30-21-23-13-15-29-27(20-23)32-16-6-14-31-32/h3-16,19-20H,2,17-18,21H2,1H3,(H,30,33)/b12-10+
InChIKeyRFFGLWIGWSLFRI-ZRDIBKRKSA-N
XLogP4.45
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 16625934
4-[[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 46541731
(E)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 51078197
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]prop-2-enamide
CID 37312632
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
CID 55611611
3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 102603120
(E)-3-(3,4-diethoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 30878649
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 42033430
(E)-N-[(3-ethoxyphenyl)methyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 98812303
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111418789
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-phenoxyethyl)prop-2-enamide
CID 33249438

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide (CID 55619607) is (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)NCc2ccnc(-n3cccn3)c2)ccc1OCCOc1ccccc1.
What is the InChIKey of (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide?
The InChIKey is RFFGLWIGWSLFRI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-2-34-26-19-22(9-11-25(26)36-18-17-35-24-7-4-3-5-8-24)10-12-28(33)30-21-23-13-15-29-27(20-23)32-16-6-14-31-32/h3-16,19-20H,2,17-18,21H2,1H3,(H,30,33)/b12-10+.
What are the key properties of (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide?
(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide has a molecular weight of 484.56 g/mol, XLogP of 4.45, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide is sourced from PubChem (CID 55619607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).