tert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate

C24H33N3O3 — CID 91229565

IUPACtert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate
SMILESCc1ccc(NCc2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C)n1
InChIInChI=1S/C24H33N3O3/c1-17-6-11-22(18(2)26-17)25-16-19-7-9-20(10-8-19)29-21-12-14-27(15-13-21)23(28)30-24(3,4)5/h6-11,21,25H,12-16H2,1-5H3
InChIKeyOTFACFFHZCSYCK-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.09
Rot. Bonds5

About tert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate (PubChem CID 91229565) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate
PubChem CID91229565
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Nametert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate
SMILESCc1ccc(NCc2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C)n1
InChIInChI=1S/C24H33N3O3/c1-17-6-11-22(18(2)26-17)25-16-19-7-9-20(10-8-19)29-21-12-14-27(15-13-21)23(28)30-24(3,4)5/h6-11,21,25H,12-16H2,1-5H3
InChIKeyOTFACFFHZCSYCK-UHFFFAOYSA-N
XLogP5.09
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468
tert-butyl 3-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759258
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-(2H-tetrazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 23019436
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 163387197
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
tert-butyl 4-(5-bromo-3-methylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 167350484

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate (CID 91229565) is tert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate is Cc1ccc(NCc2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C)n1.
What is the InChIKey of tert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is OTFACFFHZCSYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-17-6-11-22(18(2)26-17)25-16-19-7-9-20(10-8-19)29-21-12-14-27(15-13-21)23(28)30-24(3,4)5/h6-11,21,25H,12-16H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 91229565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).