methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate

C25H32N2O2 — CID 166534524

IUPACmethyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2c(C)cc(C3CN(c4ccccc4)C3)cc2C)CC1
InChIInChI=1S/C25H32N2O2/c1-18-13-21(22-15-27(16-22)23-7-5-4-6-8-23)14-19(2)24(18)17-26-11-9-20(10-12-26)25(28)29-3/h4-8,13-14,20,22H,9-12,15-17H2,1-3H3
InChIKeyZGPAXKAEGYKTEO-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.29
Rot. Bonds5

About methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate

methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 166534524) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID166534524
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Namemethyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2c(C)cc(C3CN(c4ccccc4)C3)cc2C)CC1
InChIInChI=1S/C25H32N2O2/c1-18-13-21(22-15-27(16-22)23-7-5-4-6-8-23)14-19(2)24(18)17-26-11-9-20(10-12-26)25(28)29-3/h4-8,13-14,20,22H,9-12,15-17H2,1-3H3
InChIKeyZGPAXKAEGYKTEO-UHFFFAOYSA-N
XLogP4.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-fluoro-6-methylphenyl]methyl]piperidine-4-carboxylate
CID 166534841
methyl 1-[(2,6-dimethylphenyl)methyl]piperidine-4-carboxylate
CID 78997161
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylate
CID 166534514
1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid
CID 175535034
methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate
CID 100969336
methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate
CID 166534542
methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate
CID 166534649
1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]-4-methylpiperidine
CID 167246756
1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]-N-methyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 171807760
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035800
methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4-methyl-2-pyridinyl]methyl]piperidine-4-carboxylate
CID 166534874

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate (CID 166534524) is methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2c(C)cc(C3CN(c4ccccc4)C3)cc2C)CC1.
What is the InChIKey of methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is ZGPAXKAEGYKTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-18-13-21(22-15-27(16-22)23-7-5-4-6-8-23)14-19(2)24(18)17-26-11-9-20(10-12-26)25(28)29-3/h4-8,13-14,20,22H,9-12,15-17H2,1-3H3.
What are the key properties of methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate?
methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 166534524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).