3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one

C16H31NO5 — CID 144970527

IUPAC3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one
SMILESCC(O)CN(CCCC(C)C1OCC(C)OC1=O)CC(C)O
InChIInChI=1S/C16H31NO5/c1-11(15-16(20)22-14(4)10-21-15)6-5-7-17(8-12(2)18)9-13(3)19/h11-15,18-19H,5-10H2,1-4H3
InChIKeyDPKZKSCNRXPQFA-UHFFFAOYSA-N
MW317.43 g/mol
LogP0.80
Rot. Bonds9

About 3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one

3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one (PubChem CID 144970527) has the molecular formula C16H31NO5 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one.

Molecular Properties

Compound Name3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one
PubChem CID144970527
Molecular FormulaC16H31NO5
Molecular Weight317.43 g/mol
Exact Mass317.22
IUPAC Name3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one
SMILESCC(O)CN(CCCC(C)C1OCC(C)OC1=O)CC(C)O
InChIInChI=1S/C16H31NO5/c1-11(15-16(20)22-14(4)10-21-15)6-5-7-17(8-12(2)18)9-13(3)19/h11-15,18-19H,5-10H2,1-4H3
InChIKeyDPKZKSCNRXPQFA-UHFFFAOYSA-N
XLogP0.80
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one?
The IUPAC name of 3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one (CID 144970527) is 3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one.
What is the SMILES notation for 3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one?
The canonical SMILES for 3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one is CC(O)CN(CCCC(C)C1OCC(C)OC1=O)CC(C)O.
What is the InChIKey of 3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one?
The InChIKey is DPKZKSCNRXPQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO5/c1-11(15-16(20)22-14(4)10-21-15)6-5-7-17(8-12(2)18)9-13(3)19/h11-15,18-19H,5-10H2,1-4H3.
What are the key properties of 3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one?
3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one has a molecular weight of 317.43 g/mol, XLogP of 0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[bis(2-hydroxypropyl)amino]pentan-2-yl]-6-methyl-1,4-dioxan-2-one is sourced from PubChem (CID 144970527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).