methyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate

C25H32Cl2N2O2 — CID 167246399

IUPACmethyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(C)c2ccc(C3CN(C4=C(Cl)CCC=C4Cl)C3)cc2C)CC1
InChIInChI=1S/C25H32Cl2N2O2/c1-16-13-19(20-14-29(15-20)24-22(26)5-4-6-23(24)27)7-8-21(16)17(2)28-11-9-18(10-12-28)25(30)31-3/h5,7-8,13,17-18,20H,4,6,9-12,14-15H2,1-3H3
InChIKeyQUZBOIBMHPIXFI-UHFFFAOYSA-N
MW463.45 g/mol
LogP5.71
Rot. Bonds5

About methyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate

methyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate (PubChem CID 167246399) has the molecular formula C25H32Cl2N2O2 and a molecular weight of 463.45 g/mol. Its IUPAC name is methyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate
PubChem CID167246399
Molecular FormulaC25H32Cl2N2O2
Molecular Weight463.45 g/mol
Exact Mass462.18
IUPAC Namemethyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(C)c2ccc(C3CN(C4=C(Cl)CCC=C4Cl)C3)cc2C)CC1
InChIInChI=1S/C25H32Cl2N2O2/c1-16-13-19(20-14-29(15-20)24-22(26)5-4-6-23(24)27)7-8-21(16)17(2)28-11-9-18(10-12-28)25(30)31-3/h5,7-8,13,17-18,20H,4,6,9-12,14-15H2,1-3H3
InChIKeyQUZBOIBMHPIXFI-UHFFFAOYSA-N
XLogP5.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[1-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine
CID 175811996
methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate
CID 166534524
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-fluoro-6-methylphenyl]methyl]piperidine-4-carboxylate
CID 166534841
methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate
CID 166534542
methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate
CID 117028048
1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid
CID 3945055
methyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate
CID 166534830
N-(cyclopropylmethyl)-1-[1-(2,4-dimethylphenyl)ethyl]piperidin-4-amine
CID 115306890
methyl 1-(4-chloro-2-methylphenyl)piperidine-3-carboxylate
CID 117028082
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylate
CID 166534514
methyl 1-[(2,6-dimethylphenyl)methyl]piperidine-4-carboxylate
CID 78997161
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-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate (CID 167246399) is methyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(C)c2ccc(C3CN(C4=C(Cl)CCC=C4Cl)C3)cc2C)CC1.
What is the InChIKey of methyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate?
The InChIKey is QUZBOIBMHPIXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O2/c1-16-13-19(20-14-29(15-20)24-22(26)5-4-6-23(24)27)7-8-21(16)17(2)28-11-9-18(10-12-28)25(30)31-3/h5,7-8,13,17-18,20H,4,6,9-12,14-15H2,1-3H3.
What are the key properties of methyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate?
methyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate has a molecular weight of 463.45 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[4-[1-(2,6-dichlorocyclohexa-1,5-dien-1-yl)azetidin-3-yl]-2-methylphenyl]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 167246399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).