tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride

C41H49ClN4O4 — CID 68948433

IUPACtert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride
SMILESCc1ccc(Oc2cccc(C=C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc1.Cc1ccc(Oc2cccc(C=C3CCNCC3)c2)nc1.Cl
InChIInChI=1S/C23H28N2O3.C18H20N2O.ClH/c1-17-8-9-21(24-16-17)27-20-7-5-6-19(15-20)14-18-10-12-25(13-11-18)22(26)28-23(2,3)4;1-14-5-6-18(20-13-14)21-17-4-2-3-16(12-17)11-15-7-9-19-10-8-15;/h5-9,14-16H,10-13H2,1-4H3;2-6,11-13,19H,7-10H2,1H3;1H
InChIKeyBKLDYYXGFXSADC-UHFFFAOYSA-N
MW697.32 g/mol
LogP9.97
Rot. Bonds6

About tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride

tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride (PubChem CID 68948433) has the molecular formula C41H49ClN4O4 and a molecular weight of 697.32 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride
PubChem CID68948433
Molecular FormulaC41H49ClN4O4
Molecular Weight697.32 g/mol
Exact Mass696.34
IUPAC Nametert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride
SMILESCc1ccc(Oc2cccc(C=C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc1.Cc1ccc(Oc2cccc(C=C3CCNCC3)c2)nc1.Cl
InChIInChI=1S/C23H28N2O3.C18H20N2O.ClH/c1-17-8-9-21(24-16-17)27-20-7-5-6-19(15-20)14-18-10-12-25(13-11-18)22(26)28-23(2,3)4;1-14-5-6-18(20-13-14)21-17-4-2-3-16(12-17)11-15-7-9-19-10-8-15;/h5-9,14-16H,10-13H2,1-4H3;2-6,11-13,19H,7-10H2,1H3;1H
InChIKeyBKLDYYXGFXSADC-UHFFFAOYSA-N
XLogP9.97
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.32
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride?
The IUPAC name of tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride (CID 68948433) is tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride.
What is the SMILES notation for tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride?
The canonical SMILES for tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride is Cc1ccc(Oc2cccc(C=C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc1.Cc1ccc(Oc2cccc(C=C3CCNCC3)c2)nc1.Cl.
What is the InChIKey of tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride?
The InChIKey is BKLDYYXGFXSADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3.C18H20N2O.ClH/c1-17-8-9-21(24-16-17)27-20-7-5-6-19(15-20)14-18-10-12-25(13-11-18)22(26)28-23(2,3)4;1-14-5-6-18(20-13-14)21-17-4-2-3-16(12-17)11-15-7-9-19-10-8-15;/h5-9,14-16H,10-13H2,1-4H3;2-6,11-13,19H,7-10H2,1H3;1H.
What are the key properties of tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride?
tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride has a molecular weight of 697.32 g/mol, XLogP of 9.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate;5-methyl-2-[3-(piperidin-4-ylidenemethyl)phenoxy]pyridine;hydrochloride is sourced from PubChem (CID 68948433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).