5-(diethylamino)-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol

C21H25N3O — CID 135869153

IUPAC5-(diethylamino)-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol
SMILESCCN(CC)c1ccc(/C=C2\CCCN=C2c2cccnc2)c(O)c1
InChIInChI=1S/C21H25N3O/c1-3-24(4-2)19-10-9-16(20(25)14-19)13-17-7-6-12-23-21(17)18-8-5-11-22-15-18/h5,8-11,13-15,25H,3-4,6-7,12H2,1-2H3/b17-13+
InChIKeyLTIOVKFOJFTNGQ-GHRIWEEISA-N
MW335.45 g/mol
LogP4.30
Rot. Bonds5

About 5-(diethylamino)-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol

5-(diethylamino)-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol (PubChem CID 135869153) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 5-(diethylamino)-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol.

Molecular Properties

Compound Name5-(diethylamino)-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol
PubChem CID135869153
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name5-(diethylamino)-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol
SMILESCCN(CC)c1ccc(/C=C2\CCCN=C2c2cccnc2)c(O)c1
InChIInChI=1S/C21H25N3O/c1-3-24(4-2)19-10-9-16(20(25)14-19)13-17-7-6-12-23-21(17)18-8-5-11-22-15-18/h5,8-11,13-15,25H,3-4,6-7,12H2,1-2H3/b17-13+
InChIKeyLTIOVKFOJFTNGQ-GHRIWEEISA-N
XLogP4.30
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol?
The IUPAC name of 5-(diethylamino)-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol (CID 135869153) is 5-(diethylamino)-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol.
What is the SMILES notation for 5-(diethylamino)-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol?
The canonical SMILES for 5-(diethylamino)-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol is CCN(CC)c1ccc(/C=C2\CCCN=C2c2cccnc2)c(O)c1.
What is the InChIKey of 5-(diethylamino)-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol?
The InChIKey is LTIOVKFOJFTNGQ-GHRIWEEISA-N. The full InChI is InChI=1S/C21H25N3O/c1-3-24(4-2)19-10-9-16(20(25)14-19)13-17-7-6-12-23-21(17)18-8-5-11-22-15-18/h5,8-11,13-15,25H,3-4,6-7,12H2,1-2H3/b17-13+.
What are the key properties of 5-(diethylamino)-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol?
5-(diethylamino)-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol has a molecular weight of 335.45 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenol is sourced from PubChem (CID 135869153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).