2-(diethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butane-1,3-diol

C14H31N3O2 — CID 90374690

IUPAC2-(diethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butane-1,3-diol
SMILESCCN(CC)C(C(O)N1CCN(C)CC1)C(C)(C)O
InChIInChI=1S/C14H31N3O2/c1-6-16(7-2)12(14(3,4)19)13(18)17-10-8-15(5)9-11-17/h12-13,18-19H,6-11H2,1-5H3
InChIKeyOIFXHLLFLKSPHP-UHFFFAOYSA-N
MW273.42 g/mol
LogP0.03
Rot. Bonds6

About 2-(diethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butane-1,3-diol

2-(diethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butane-1,3-diol (PubChem CID 90374690) has the molecular formula C14H31N3O2 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-(diethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butane-1,3-diol.

Molecular Properties

Compound Name2-(diethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butane-1,3-diol
PubChem CID90374690
Molecular FormulaC14H31N3O2
Molecular Weight273.42 g/mol
Exact Mass273.24
IUPAC Name2-(diethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butane-1,3-diol
SMILESCCN(CC)C(C(O)N1CCN(C)CC1)C(C)(C)O
InChIInChI=1S/C14H31N3O2/c1-6-16(7-2)12(14(3,4)19)13(18)17-10-8-15(5)9-11-17/h12-13,18-19H,6-11H2,1-5H3
InChIKeyOIFXHLLFLKSPHP-UHFFFAOYSA-N
XLogP0.03
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butane-1,3-diol?
The IUPAC name of 2-(diethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butane-1,3-diol (CID 90374690) is 2-(diethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butane-1,3-diol.
What is the SMILES notation for 2-(diethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butane-1,3-diol?
The canonical SMILES for 2-(diethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butane-1,3-diol is CCN(CC)C(C(O)N1CCN(C)CC1)C(C)(C)O.
What is the InChIKey of 2-(diethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butane-1,3-diol?
The InChIKey is OIFXHLLFLKSPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2/c1-6-16(7-2)12(14(3,4)19)13(18)17-10-8-15(5)9-11-17/h12-13,18-19H,6-11H2,1-5H3.
What are the key properties of 2-(diethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butane-1,3-diol?
2-(diethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butane-1,3-diol has a molecular weight of 273.42 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butane-1,3-diol is sourced from PubChem (CID 90374690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).