5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-2-methylidenepyridine

C17H22ClN3O — CID 149477760

IUPAC5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-2-methylidenepyridine
SMILESC=C1C(C)=CC(c2nc(Cl)cn2CC2CCOCC2)=CN1C
InChIInChI=1S/C17H22ClN3O/c1-12-8-15(10-20(3)13(12)2)17-19-16(18)11-21(17)9-14-4-6-22-7-5-14/h8,10-11,14H,2,4-7,9H2,1,3H3
InChIKeyZCQHAPZFBGEVNL-UHFFFAOYSA-N
MW319.84 g/mol
LogP3.71
Rot. Bonds3

About 5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-2-methylidenepyridine

5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-2-methylidenepyridine (PubChem CID 149477760) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is 5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-2-methylidenepyridine.

Molecular Properties

Compound Name5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-2-methylidenepyridine
PubChem CID149477760
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-2-methylidenepyridine
SMILESC=C1C(C)=CC(c2nc(Cl)cn2CC2CCOCC2)=CN1C
InChIInChI=1S/C17H22ClN3O/c1-12-8-15(10-20(3)13(12)2)17-19-16(18)11-21(17)9-14-4-6-22-7-5-14/h8,10-11,14H,2,4-7,9H2,1,3H3
InChIKeyZCQHAPZFBGEVNL-UHFFFAOYSA-N
XLogP3.71
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-2-methylidenepyridine?
The IUPAC name of 5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-2-methylidenepyridine (CID 149477760) is 5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-2-methylidenepyridine.
What is the SMILES notation for 5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-2-methylidenepyridine?
The canonical SMILES for 5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-2-methylidenepyridine is C=C1C(C)=CC(c2nc(Cl)cn2CC2CCOCC2)=CN1C.
What is the InChIKey of 5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-2-methylidenepyridine?
The InChIKey is ZCQHAPZFBGEVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-12-8-15(10-20(3)13(12)2)17-19-16(18)11-21(17)9-14-4-6-22-7-5-14/h8,10-11,14H,2,4-7,9H2,1,3H3.
What are the key properties of 5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-2-methylidenepyridine?
5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-2-methylidenepyridine has a molecular weight of 319.84 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-2-methylidenepyridine is sourced from PubChem (CID 149477760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).