2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride

C14H30ClN2O2+ — CID 67318289

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride
SMILESCCNC(C)CC(=O)OCC[N+]1(C)CCCCC1.Cl
InChIInChI=1S/C14H29N2O2.ClH/c1-4-15-13(2)12-14(17)18-11-10-16(3)8-6-5-7-9-16;/h13,15H,4-12H2,1-3H3;1H/q+1;
InChIKeyIOBCOBDQEHEWFE-UHFFFAOYSA-N
MW293.86 g/mol
LogP1.97
Rot. Bonds7

About 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride

2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride (PubChem CID 67318289) has the molecular formula C14H30ClN2O2+ and a molecular weight of 293.86 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride
PubChem CID67318289
Molecular FormulaC14H30ClN2O2+
Molecular Weight293.86 g/mol
Exact Mass293.20
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride
SMILESCCNC(C)CC(=O)OCC[N+]1(C)CCCCC1.Cl
InChIInChI=1S/C14H29N2O2.ClH/c1-4-15-13(2)12-14(17)18-11-10-16(3)8-6-5-7-9-16;/h13,15H,4-12H2,1-3H3;1H/q+1;
InChIKeyIOBCOBDQEHEWFE-UHFFFAOYSA-N
XLogP1.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.86
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(Piperidin-2-yl)methyl acetate hydrochloride
CID 71757025
Butyl 2-(4-aminopiperidin-1-yl)acetate
CID 10608685
Ethyl 3-(4-aminopiperidin-1-yl)propanoate
CID 10750549
Ethyl 2-morpholin-4-ium-3-ylacetate chloride
CID 11789039
Ethyl 3-(4-aminopiperidino)propionate dihydrochloride
CID 18919424
2-Piperidin-1-ium-1-ylethyl 2-methylbutanoate
CID 20697105
2-(Propan-2-ylamino)ethyl 2-piperidin-1-ylacetate
CID 21030105
1,2-Dimethylpiperidin-4-one;ethyl 3-(methylamino)butanoate
CID 22445019
Methyl 2-amino-3-morpholin-4-ylpropanoate;hydrochloride
CID 22492202
Ethyl 2-[(1-methylpiperidin-4-yl)amino]acetate
CID 43216275
Ethyl 2-[methyl(piperidin-4-yl)amino]acetate
CID 43607703
2-(1-Methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate chloride
CID 46198673

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride (CID 67318289) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride is CCNC(C)CC(=O)OCC[N+]1(C)CCCCC1.Cl.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride?
The InChIKey is IOBCOBDQEHEWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2O2.ClH/c1-4-15-13(2)12-14(17)18-11-10-16(3)8-6-5-7-9-16;/h13,15H,4-12H2,1-3H3;1H/q+1;.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride?
2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride has a molecular weight of 293.86 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride is sourced from PubChem (CID 67318289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).