5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid

C15H25N3O3 — CID 62889473

IUPAC5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN2CCN(CCN(C)C)CC2)cc1C(=O)O
InChIInChI=1S/C15H25N3O3/c1-12-14(15(19)20)10-13(21-12)11-18-8-6-17(7-9-18)5-4-16(2)3/h10H,4-9,11H2,1-3H3,(H,19,20)
InChIKeyHTQTYQVUKJURBM-UHFFFAOYSA-N
MW295.38 g/mol
LogP0.97
Rot. Bonds6

About 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid

5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 62889473) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID62889473
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN2CCN(CCN(C)C)CC2)cc1C(=O)O
InChIInChI=1S/C15H25N3O3/c1-12-14(15(19)20)10-13(21-12)11-18-8-6-17(7-9-18)5-4-16(2)3/h10H,4-9,11H2,1-3H3,(H,19,20)
InChIKeyHTQTYQVUKJURBM-UHFFFAOYSA-N
XLogP0.97
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid (CID 62889473) is 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN2CCN(CCN(C)C)CC2)cc1C(=O)O.
What is the InChIKey of 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is HTQTYQVUKJURBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-12-14(15(19)20)10-13(21-12)11-18-8-6-17(7-9-18)5-4-16(2)3/h10H,4-9,11H2,1-3H3,(H,19,20).
What are the key properties of 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid?
5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 62889473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).