(E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide

C25H32N2O2 — CID 59031465

IUPAC(E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
SMILESCC(C)=CCOc1ccc(-c2cc(C)c(/C=C(\C)C(=O)NC(C)C)cc2C)cn1
InChIInChI=1S/C25H32N2O2/c1-16(2)10-11-29-24-9-8-21(15-26-24)23-14-18(5)22(12-19(23)6)13-20(7)25(28)27-17(3)4/h8-10,12-15,17H,11H2,1-7H3,(H,27,28)/b20-13+
InChIKeyYJSLDUJXCMQYHY-DEDYPNTBSA-N
MW392.54 g/mol
LogP5.64
Rot. Bonds7

About (E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide

(E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide (PubChem CID 59031465) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
PubChem CID59031465
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name(E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
SMILESCC(C)=CCOc1ccc(-c2cc(C)c(/C=C(\C)C(=O)NC(C)C)cc2C)cn1
InChIInChI=1S/C25H32N2O2/c1-16(2)10-11-29-24-9-8-21(15-26-24)23-14-18(5)22(12-19(23)6)13-20(7)25(28)27-17(3)4/h8-10,12-15,17H,11H2,1-7H3,(H,27,28)/b20-13+
InChIKeyYJSLDUJXCMQYHY-DEDYPNTBSA-N
XLogP5.64
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide (CID 59031465) is (E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide is CC(C)=CCOc1ccc(-c2cc(C)c(/C=C(\C)C(=O)NC(C)C)cc2C)cn1.
What is the InChIKey of (E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
The InChIKey is YJSLDUJXCMQYHY-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-16(2)10-11-29-24-9-8-21(15-26-24)23-14-18(5)22(12-19(23)6)13-20(7)25(28)27-17(3)4/h8-10,12-15,17H,11H2,1-7H3,(H,27,28)/b20-13+.
What are the key properties of (E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
(E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide has a molecular weight of 392.54 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 59031465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).