methyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate

C23H27ClN2O3 — CID 134803972

IUPACmethyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CCN(Cc2ccccc2-c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C23H27ClN2O3/c1-16-7-8-18(13-21(16)24)20-6-4-3-5-19(20)15-26-11-9-17(10-12-26)23(28)25-14-22(27)29-2/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,25,28)
InChIKeyZQCXMDRYXFWADI-UHFFFAOYSA-N
MW414.93 g/mol
LogP3.82
Rot. Bonds6

About methyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate

methyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate (PubChem CID 134803972) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is methyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate
PubChem CID134803972
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Namemethyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CCN(Cc2ccccc2-c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C23H27ClN2O3/c1-16-7-8-18(13-21(16)24)20-6-4-3-5-19(20)15-26-11-9-17(10-12-26)23(28)25-14-22(27)29-2/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,25,28)
InChIKeyZQCXMDRYXFWADI-UHFFFAOYSA-N
XLogP3.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate (CID 134803972) is methyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate is COC(=O)CNC(=O)C1CCN(Cc2ccccc2-c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of methyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate?
The InChIKey is ZQCXMDRYXFWADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-16-7-8-18(13-21(16)24)20-6-4-3-5-19(20)15-26-11-9-17(10-12-26)23(28)25-14-22(27)29-2/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,25,28).
What are the key properties of methyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate?
methyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate has a molecular weight of 414.93 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate is sourced from PubChem (CID 134803972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).