3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione

C16H31N3O5 — CID 147749001

IUPAC3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione
SMILESCC(O)CN(CCCCC1NC(=O)C(C(C)O)NC1=O)CC(C)O
InChIInChI=1S/C16H31N3O5/c1-10(20)8-19(9-11(2)21)7-5-4-6-13-15(23)18-14(12(3)22)16(24)17-13/h10-14,20-22H,4-9H2,1-3H3,(H,17,24)(H,18,23)
InChIKeyHBVGSCJWHTXFFP-UHFFFAOYSA-N
MW345.44 g/mol
LogP-1.42
Rot. Bonds10

About 3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione

3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione (PubChem CID 147749001) has the molecular formula C16H31N3O5 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione
PubChem CID147749001
Molecular FormulaC16H31N3O5
Molecular Weight345.44 g/mol
Exact Mass345.23
IUPAC Name3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione
SMILESCC(O)CN(CCCCC1NC(=O)C(C(C)O)NC1=O)CC(C)O
InChIInChI=1S/C16H31N3O5/c1-10(20)8-19(9-11(2)21)7-5-4-6-13-15(23)18-14(12(3)22)16(24)17-13/h10-14,20-22H,4-9H2,1-3H3,(H,17,24)(H,18,23)
InChIKeyHBVGSCJWHTXFFP-UHFFFAOYSA-N
XLogP-1.42
TPSA122.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione?
The IUPAC name of 3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione (CID 147749001) is 3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione?
The canonical SMILES for 3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione is CC(O)CN(CCCCC1NC(=O)C(C(C)O)NC1=O)CC(C)O.
What is the InChIKey of 3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione?
The InChIKey is HBVGSCJWHTXFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O5/c1-10(20)8-19(9-11(2)21)7-5-4-6-13-15(23)18-14(12(3)22)16(24)17-13/h10-14,20-22H,4-9H2,1-3H3,(H,17,24)(H,18,23).
What are the key properties of 3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione?
3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione has a molecular weight of 345.44 g/mol, XLogP of -1.42, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione is sourced from PubChem (CID 147749001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).