methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate

C16H23ClN2O2 — CID 120835692

IUPACmethyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate
SMILESCNCC1CCCN(Cc2cc(C(=O)OC)ccc2Cl)C1
InChIInChI=1S/C16H23ClN2O2/c1-18-9-12-4-3-7-19(10-12)11-14-8-13(16(20)21-2)5-6-15(14)17/h5-6,8,12,18H,3-4,7,9-11H2,1-2H3
InChIKeyMZLACWPLOKQUGW-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.56
Rot. Bonds5

About methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate

methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate (PubChem CID 120835692) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate
PubChem CID120835692
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Namemethyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate
SMILESCNCC1CCCN(Cc2cc(C(=O)OC)ccc2Cl)C1
InChIInChI=1S/C16H23ClN2O2/c1-18-9-12-4-3-7-19(10-12)11-14-8-13(16(20)21-2)5-6-15(14)17/h5-6,8,12,18H,3-4,7,9-11H2,1-2H3
InChIKeyMZLACWPLOKQUGW-UHFFFAOYSA-N
XLogP2.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 120838389
methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 110027496
methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate
CID 120836635
methyl 3-[(3-aminopiperidin-1-yl)methyl]-4-chlorobenzoate
CID 120834745
methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate
CID 120845913
methyl 4-chloro-3-[(3-hydroxypiperidin-1-yl)methyl]benzoate
CID 110027489
1-[1-[(2-chloro-5-methoxyphenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120965928
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452216
methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate
CID 119961224
3-methyl-4-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzamide
CID 114484796
methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate
CID 62656913
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate (CID 120835692) is methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate is CNCC1CCCN(Cc2cc(C(=O)OC)ccc2Cl)C1.
What is the InChIKey of methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is MZLACWPLOKQUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-18-9-12-4-3-7-19(10-12)11-14-8-13(16(20)21-2)5-6-15(14)17/h5-6,8,12,18H,3-4,7,9-11H2,1-2H3.
What are the key properties of methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate?
methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 310.82 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 120835692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).