methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride

C14H22Cl2N2O2 — CID 53256226

IUPACmethyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
SMILESCOC(=O)c1ccccc1CN1CCC(N)CC1.Cl.Cl
InChIInChI=1S/C14H20N2O2.2ClH/c1-18-14(17)13-5-3-2-4-11(13)10-16-8-6-12(15)7-9-16;;/h2-5,12H,6-10,15H2,1H3;2*1H
InChIKeyRPYUGSAOKHDFCF-UHFFFAOYSA-N
MW321.25 g/mol
LogP2.24
Rot. Bonds3

About methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride

methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride (PubChem CID 53256226) has the molecular formula C14H22Cl2N2O2 and a molecular weight of 321.25 g/mol. Its IUPAC name is methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
PubChem CID53256226
Molecular FormulaC14H22Cl2N2O2
Molecular Weight321.25 g/mol
Exact Mass320.11
IUPAC Namemethyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
SMILESCOC(=O)c1ccccc1CN1CCC(N)CC1.Cl.Cl
InChIInChI=1S/C14H20N2O2.2ClH/c1-18-14(17)13-5-3-2-4-11(13)10-16-8-6-12(15)7-9-16;;/h2-5,12H,6-10,15H2,1H3;2*1H
InChIKeyRPYUGSAOKHDFCF-UHFFFAOYSA-N
XLogP2.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate
CID 82957081
methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate
CID 82958884
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate
CID 98870833
methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
CID 82969270
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
1-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 70277411
methyl 2-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45007794
methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate
CID 119970801
methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate
CID 82969445
methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate
CID 82969492

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride?
The IUPAC name of methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride (CID 53256226) is methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride.
What is the SMILES notation for methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride?
The canonical SMILES for methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride is COC(=O)c1ccccc1CN1CCC(N)CC1.Cl.Cl.
What is the InChIKey of methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride?
The InChIKey is RPYUGSAOKHDFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.2ClH/c1-18-14(17)13-5-3-2-4-11(13)10-16-8-6-12(15)7-9-16;;/h2-5,12H,6-10,15H2,1H3;2*1H.
What are the key properties of methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride?
methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride has a molecular weight of 321.25 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride is sourced from PubChem (CID 53256226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).