2-[4-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol

C18H28N4O3 — CID 51105177

IUPAC2-[4-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol
SMILESCOc1cc(CNCc2c(C)nn(C)c2N(C)C)ccc1OCCO
InChIInChI=1S/C18H28N4O3/c1-13-15(18(21(2)3)22(4)20-13)12-19-11-14-6-7-16(25-9-8-23)17(10-14)24-5/h6-7,10,19,23H,8-9,11-12H2,1-5H3
InChIKeyNQJAHBLFOKHRNW-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.46
Rot. Bonds9

About 2-[4-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol

2-[4-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol (PubChem CID 51105177) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[4-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol
PubChem CID51105177
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-[4-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol
SMILESCOc1cc(CNCc2c(C)nn(C)c2N(C)C)ccc1OCCO
InChIInChI=1S/C18H28N4O3/c1-13-15(18(21(2)3)22(4)20-13)12-19-11-14-6-7-16(25-9-8-23)17(10-14)24-5/h6-7,10,19,23H,8-9,11-12H2,1-5H3
InChIKeyNQJAHBLFOKHRNW-UHFFFAOYSA-N
XLogP1.46
TPSA71.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol?
The IUPAC name of 2-[4-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol (CID 51105177) is 2-[4-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol.
What is the SMILES notation for 2-[4-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol?
The canonical SMILES for 2-[4-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol is COc1cc(CNCc2c(C)nn(C)c2N(C)C)ccc1OCCO.
What is the InChIKey of 2-[4-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol?
The InChIKey is NQJAHBLFOKHRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13-15(18(21(2)3)22(4)20-13)12-19-11-14-6-7-16(25-9-8-23)17(10-14)24-5/h6-7,10,19,23H,8-9,11-12H2,1-5H3.
What are the key properties of 2-[4-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol?
2-[4-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol has a molecular weight of 348.45 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-2-methoxyphenoxy]ethanol is sourced from PubChem (CID 51105177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).