butanedioate;ethane;4-(2-piperidin-4-ylethoxy)benzoate

C20H28NO7-3 — CID 19748242

IUPACbutanedioate;ethane;4-(2-piperidin-4-ylethoxy)benzoate
SMILESCC.O=C([O-])CCC(=O)[O-].O=C([O-])c1ccc(OCCC2CCNCC2)cc1
InChIInChI=1S/C14H19NO3.C4H6O4.C2H6/c16-14(17)12-1-3-13(4-2-12)18-10-7-11-5-8-15-9-6-11;5-3(6)1-2-4(7)8;1-2/h1-4,11,15H,5-10H2,(H,16,17);1-2H2,(H,5,6)(H,7,8);1-2H3/p-3
InChIKeyOKUCRUMVZHGZJS-UHFFFAOYSA-K
MW394.44 g/mol
LogP-0.89
Rot. Bonds8

About butanedioate;ethane;4-(2-piperidin-4-ylethoxy)benzoate

butanedioate;ethane;4-(2-piperidin-4-ylethoxy)benzoate (PubChem CID 19748242) has the molecular formula C20H28NO7-3 and a molecular weight of 394.44 g/mol. Its IUPAC name is butanedioate;ethane;4-(2-piperidin-4-ylethoxy)benzoate.

Molecular Properties

Compound Namebutanedioate;ethane;4-(2-piperidin-4-ylethoxy)benzoate
PubChem CID19748242
Molecular FormulaC20H28NO7-3
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Namebutanedioate;ethane;4-(2-piperidin-4-ylethoxy)benzoate
SMILESCC.O=C([O-])CCC(=O)[O-].O=C([O-])c1ccc(OCCC2CCNCC2)cc1
InChIInChI=1S/C14H19NO3.C4H6O4.C2H6/c16-14(17)12-1-3-13(4-2-12)18-10-7-11-5-8-15-9-6-11;5-3(6)1-2-4(7)8;1-2/h1-4,11,15H,5-10H2,(H,16,17);1-2H2,(H,5,6)(H,7,8);1-2H3/p-3
InChIKeyOKUCRUMVZHGZJS-UHFFFAOYSA-K
XLogP-0.89
TPSA141.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of butanedioate;ethane;4-(2-piperidin-4-ylethoxy)benzoate?
The IUPAC name of butanedioate;ethane;4-(2-piperidin-4-ylethoxy)benzoate (CID 19748242) is butanedioate;ethane;4-(2-piperidin-4-ylethoxy)benzoate.
What is the SMILES notation for butanedioate;ethane;4-(2-piperidin-4-ylethoxy)benzoate?
The canonical SMILES for butanedioate;ethane;4-(2-piperidin-4-ylethoxy)benzoate is CC.O=C([O-])CCC(=O)[O-].O=C([O-])c1ccc(OCCC2CCNCC2)cc1.
What is the InChIKey of butanedioate;ethane;4-(2-piperidin-4-ylethoxy)benzoate?
The InChIKey is OKUCRUMVZHGZJS-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H19NO3.C4H6O4.C2H6/c16-14(17)12-1-3-13(4-2-12)18-10-7-11-5-8-15-9-6-11;5-3(6)1-2-4(7)8;1-2/h1-4,11,15H,5-10H2,(H,16,17);1-2H2,(H,5,6)(H,7,8);1-2H3/p-3.
What are the key properties of butanedioate;ethane;4-(2-piperidin-4-ylethoxy)benzoate?
butanedioate;ethane;4-(2-piperidin-4-ylethoxy)benzoate has a molecular weight of 394.44 g/mol, XLogP of -0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioate;ethane;4-(2-piperidin-4-ylethoxy)benzoate is sourced from PubChem (CID 19748242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).