methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate

C24H28Cl2N2O2 — CID 166534770

IUPACmethyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(Cc2ccc(C3CN(c4c(Cl)cccc4Cl)C3)cc2)CC1
InChIInChI=1S/C24H28Cl2N2O2/c1-24(23(29)30-2)10-12-27(13-11-24)14-17-6-8-18(9-7-17)19-15-28(16-19)22-20(25)4-3-5-21(22)26/h3-9,19H,10-16H2,1-2H3
InChIKeyAWTWIGDPASHGHB-UHFFFAOYSA-N
MW447.41 g/mol
LogP5.37
Rot. Bonds5

About methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate

methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate (PubChem CID 166534770) has the molecular formula C24H28Cl2N2O2 and a molecular weight of 447.41 g/mol. Its IUPAC name is methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate
PubChem CID166534770
Molecular FormulaC24H28Cl2N2O2
Molecular Weight447.41 g/mol
Exact Mass446.15
IUPAC Namemethyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(Cc2ccc(C3CN(c4c(Cl)cccc4Cl)C3)cc2)CC1
InChIInChI=1S/C24H28Cl2N2O2/c1-24(23(29)30-2)10-12-27(13-11-24)14-17-6-8-18(9-7-17)19-15-28(16-19)22-20(25)4-3-5-21(22)26/h3-9,19H,10-16H2,1-2H3
InChIKeyAWTWIGDPASHGHB-UHFFFAOYSA-N
XLogP5.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 166534947
1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-3-methylazetidin-3-ol
CID 170736534
methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate
CID 166534542
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylate
CID 166534514
methyl 1-[[6-[1-(2,6-dichlorophenyl)azetidin-3-yl]-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 166534897
methyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate
CID 166534830
methyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate
CID 97160325
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-fluoro-6-methylphenyl]methyl]piperidine-4-carboxylate
CID 166534841
carbanide;1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]benzene-2,6-diid-1-yl]methyl]piperidine-4-carboxylic acid;praseodymium
CID 166534504
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate
CID 166534649
methyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate
CID 166534769

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate (CID 166534770) is methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate is COC(=O)C1(C)CCN(Cc2ccc(C3CN(c4c(Cl)cccc4Cl)C3)cc2)CC1.
What is the InChIKey of methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is AWTWIGDPASHGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O2/c1-24(23(29)30-2)10-12-27(13-11-24)14-17-6-8-18(9-7-17)19-15-28(16-19)22-20(25)4-3-5-21(22)26/h3-9,19H,10-16H2,1-2H3.
What are the key properties of methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate?
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 447.41 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 166534770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).