[1-(3-methylbutyl)piperidin-4-yl] 3-[bis(2-hydroxyethyl)amino]propanoate

C17H34N2O4 — CID 58721611

IUPAC[1-(3-methylbutyl)piperidin-4-yl] 3-[bis(2-hydroxyethyl)amino]propanoate
SMILESCC(C)CCN1CCC(OC(=O)CCN(CCO)CCO)CC1
InChIInChI=1S/C17H34N2O4/c1-15(2)3-7-18-8-4-16(5-9-18)23-17(22)6-10-19(11-13-20)12-14-21/h15-16,20-21H,3-14H2,1-2H3
InChIKeyYUTPVOTXKURTJB-UHFFFAOYSA-N
MW330.47 g/mol
LogP0.72
Rot. Bonds11

About [1-(3-methylbutyl)piperidin-4-yl] 3-[bis(2-hydroxyethyl)amino]propanoate

[1-(3-methylbutyl)piperidin-4-yl] 3-[bis(2-hydroxyethyl)amino]propanoate (PubChem CID 58721611) has the molecular formula C17H34N2O4 and a molecular weight of 330.47 g/mol. Its IUPAC name is [1-(3-methylbutyl)piperidin-4-yl] 3-[bis(2-hydroxyethyl)amino]propanoate.

Molecular Properties

Compound Name[1-(3-methylbutyl)piperidin-4-yl] 3-[bis(2-hydroxyethyl)amino]propanoate
PubChem CID58721611
Molecular FormulaC17H34N2O4
Molecular Weight330.47 g/mol
Exact Mass330.25
IUPAC Name[1-(3-methylbutyl)piperidin-4-yl] 3-[bis(2-hydroxyethyl)amino]propanoate
SMILESCC(C)CCN1CCC(OC(=O)CCN(CCO)CCO)CC1
InChIInChI=1S/C17H34N2O4/c1-15(2)3-7-18-8-4-16(5-9-18)23-17(22)6-10-19(11-13-20)12-14-21/h15-16,20-21H,3-14H2,1-2H3
InChIKeyYUTPVOTXKURTJB-UHFFFAOYSA-N
XLogP0.72
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methylbutyl)piperidin-4-yl] 3-[bis(2-hydroxyethyl)amino]propanoate?
The IUPAC name of [1-(3-methylbutyl)piperidin-4-yl] 3-[bis(2-hydroxyethyl)amino]propanoate (CID 58721611) is [1-(3-methylbutyl)piperidin-4-yl] 3-[bis(2-hydroxyethyl)amino]propanoate.
What is the SMILES notation for [1-(3-methylbutyl)piperidin-4-yl] 3-[bis(2-hydroxyethyl)amino]propanoate?
The canonical SMILES for [1-(3-methylbutyl)piperidin-4-yl] 3-[bis(2-hydroxyethyl)amino]propanoate is CC(C)CCN1CCC(OC(=O)CCN(CCO)CCO)CC1.
What is the InChIKey of [1-(3-methylbutyl)piperidin-4-yl] 3-[bis(2-hydroxyethyl)amino]propanoate?
The InChIKey is YUTPVOTXKURTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O4/c1-15(2)3-7-18-8-4-16(5-9-18)23-17(22)6-10-19(11-13-20)12-14-21/h15-16,20-21H,3-14H2,1-2H3.
What are the key properties of [1-(3-methylbutyl)piperidin-4-yl] 3-[bis(2-hydroxyethyl)amino]propanoate?
[1-(3-methylbutyl)piperidin-4-yl] 3-[bis(2-hydroxyethyl)amino]propanoate has a molecular weight of 330.47 g/mol, XLogP of 0.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylbutyl)piperidin-4-yl] 3-[bis(2-hydroxyethyl)amino]propanoate is sourced from PubChem (CID 58721611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).