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

C21H23N3O — CID 46702535

IUPAC4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine
SMILESC(=C1\CCCN=C1c1cccnc1)\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H23N3O/c1-4-19(16-22-9-1)21-18(3-2-10-23-21)15-17-5-7-20(8-6-17)24-11-13-25-14-12-24/h1,4-9,15-16H,2-3,10-14H2/b18-15+
InChIKeyBKDVAXXUQNPSEL-OBGWFSINSA-N
MW333.44 g/mol
LogP3.58
Rot. Bonds3

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

4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine (PubChem CID 46702535) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine
PubChem CID46702535
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine
SMILESC(=C1\CCCN=C1c1cccnc1)\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H23N3O/c1-4-19(16-22-9-1)21-18(3-2-10-23-21)15-17-5-7-20(8-6-17)24-11-13-25-14-12-24/h1,4-9,15-16H,2-3,10-14H2/b18-15+
InChIKeyBKDVAXXUQNPSEL-OBGWFSINSA-N
XLogP3.58
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
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 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine?
The IUPAC name of 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine (CID 46702535) is 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine?
The canonical SMILES for 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine is C(=C1\CCCN=C1c1cccnc1)\c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine?
The InChIKey is BKDVAXXUQNPSEL-OBGWFSINSA-N. The full InChI is InChI=1S/C21H23N3O/c1-4-19(16-22-9-1)21-18(3-2-10-23-21)15-17-5-7-20(8-6-17)24-11-13-25-14-12-24/h1,4-9,15-16H,2-3,10-14H2/b18-15+.
What are the key properties of 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine?
4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine has a molecular weight of 333.44 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine is sourced from PubChem (CID 46702535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).