2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol

C21H28N2O2 — CID 167772319

IUPAC2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol
SMILESCOc1cncc(/C=C/CCN(CCO)c2cccc(C(C)C)c2)c1
InChIInChI=1S/C21H28N2O2/c1-17(2)19-8-6-9-20(14-19)23(11-12-24)10-5-4-7-18-13-21(25-3)16-22-15-18/h4,6-9,13-17,24H,5,10-12H2,1-3H3/b7-4+
InChIKeyJQFOHDSFODRQEH-QPJJXVBHSA-N
MW340.47 g/mol
LogP4.12
Rot. Bonds9

About 2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol

2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol (PubChem CID 167772319) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol.

Molecular Properties

Compound Name2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol
PubChem CID167772319
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol
SMILESCOc1cncc(/C=C/CCN(CCO)c2cccc(C(C)C)c2)c1
InChIInChI=1S/C21H28N2O2/c1-17(2)19-8-6-9-20(14-19)23(11-12-24)10-5-4-7-18-13-21(25-3)16-22-15-18/h4,6-9,13-17,24H,5,10-12H2,1-3H3/b7-4+
InChIKeyJQFOHDSFODRQEH-QPJJXVBHSA-N
XLogP4.12
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol?
The IUPAC name of 2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol (CID 167772319) is 2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol.
What is the SMILES notation for 2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol?
The canonical SMILES for 2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol is COc1cncc(/C=C/CCN(CCO)c2cccc(C(C)C)c2)c1.
What is the InChIKey of 2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol?
The InChIKey is JQFOHDSFODRQEH-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-17(2)19-8-6-9-20(14-19)23(11-12-24)10-5-4-7-18-13-21(25-3)16-22-15-18/h4,6-9,13-17,24H,5,10-12H2,1-3H3/b7-4+.
What are the key properties of 2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol?
2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol has a molecular weight of 340.47 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl]-3-propan-2-ylanilino)ethanol is sourced from PubChem (CID 167772319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).