methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride

C17H27ClN2O2 — CID 120835573

IUPACmethyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride
SMILESCCCN(Cc1cccc(C(=O)OC)c1)C1CCNCC1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-3-11-19(16-7-9-18-10-8-16)13-14-5-4-6-15(12-14)17(20)21-2;/h4-6,12,16,18H,3,7-11,13H2,1-2H3;1H
InChIKeyOYCQLSSCAMVBCU-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.86
Rot. Bonds6

About methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride

methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride (PubChem CID 120835573) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride
PubChem CID120835573
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Namemethyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride
SMILESCCCN(Cc1cccc(C(=O)OC)c1)C1CCNCC1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-3-11-19(16-7-9-18-10-8-16)13-14-5-4-6-15(12-14)17(20)21-2;/h4-6,12,16,18H,3,7-11,13H2,1-2H3;1H
InChIKeyOYCQLSSCAMVBCU-UHFFFAOYSA-N
XLogP2.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[ethyl(piperidin-4-yl)amino]methyl]benzoate
CID 60805783
methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride
CID 120844863
3-[[piperidin-4-yl(propyl)amino]methyl]benzamide;hydrochloride
CID 119933024
methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride
CID 119994180
methyl 3-[[ethyl(piperidin-3-yl)amino]methyl]benzoate
CID 63636262
N-[(3-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 60805967
methyl 6-[[piperidin-4-yl(propyl)amino]methyl]pyridine-2-carboxylate
CID 106905056
methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate
CID 120838250
3-[[propyl(pyrrolidin-3-yl)amino]methyl]phenol
CID 63301041
N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921376
methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride
CID 119960840

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride (CID 120835573) is methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride is CCCN(Cc1cccc(C(=O)OC)c1)C1CCNCC1.Cl.
What is the InChIKey of methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride?
The InChIKey is OYCQLSSCAMVBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-3-11-19(16-7-9-18-10-8-16)13-14-5-4-6-15(12-14)17(20)21-2;/h4-6,12,16,18H,3,7-11,13H2,1-2H3;1H.
What are the key properties of methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride?
methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride is sourced from PubChem (CID 120835573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).