methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride

C17H27ClN2O2 — CID 120842629

IUPACmethyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
SMILESCCNCC1CCN(Cc2cccc(C(=O)OC)c2)CC1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-3-18-12-14-7-9-19(10-8-14)13-15-5-4-6-16(11-15)17(20)21-2;/h4-6,11,14,18H,3,7-10,12-13H2,1-2H3;1H
InChIKeyCHSYHYHEZVJELQ-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.72
Rot. Bonds6

About methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride

methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride (PubChem CID 120842629) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
PubChem CID120842629
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Namemethyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
SMILESCCNCC1CCN(Cc2cccc(C(=O)OC)c2)CC1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-3-18-12-14-7-9-19(10-8-14)13-15-5-4-6-16(11-15)17(20)21-2;/h4-6,11,14,18H,3,7-10,12-13H2,1-2H3;1H
InChIKeyCHSYHYHEZVJELQ-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119990768
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119927879
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
3-[(4-ethylpiperidin-1-yl)methyl]benzohydrazide
CID 63577694
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid
CID 122028667
N-[[3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]ethanamine
CID 64583996
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 62512758
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride (CID 120842629) is methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride is CCNCC1CCN(Cc2cccc(C(=O)OC)c2)CC1.Cl.
What is the InChIKey of methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride?
The InChIKey is CHSYHYHEZVJELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-3-18-12-14-7-9-19(10-8-14)13-15-5-4-6-16(11-15)17(20)21-2;/h4-6,11,14,18H,3,7-10,12-13H2,1-2H3;1H.
What are the key properties of methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride?
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride is sourced from PubChem (CID 120842629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).