3-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol

C19H30N4O2 — CID 121342376

IUPAC3-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol
SMILESCNCCN(C)Cc1cn[nH]c1-c1ccc(OC(CO)C(C)C)cc1
InChIInChI=1S/C19H30N4O2/c1-14(2)18(13-24)25-17-7-5-15(6-8-17)19-16(11-21-22-19)12-23(4)10-9-20-3/h5-8,11,14,18,20,24H,9-10,12-13H2,1-4H3,(H,21,22)
InChIKeyMDBHVKTYIGBDLO-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.12
Rot. Bonds10

About 3-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol

3-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol (PubChem CID 121342376) has the molecular formula C19H30N4O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol
PubChem CID121342376
Molecular FormulaC19H30N4O2
Molecular Weight346.47 g/mol
Exact Mass346.24
IUPAC Name3-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol
SMILESCNCCN(C)Cc1cn[nH]c1-c1ccc(OC(CO)C(C)C)cc1
InChIInChI=1S/C19H30N4O2/c1-14(2)18(13-24)25-17-7-5-15(6-8-17)19-16(11-21-22-19)12-23(4)10-9-20-3/h5-8,11,14,18,20,24H,9-10,12-13H2,1-4H3,(H,21,22)
InChIKeyMDBHVKTYIGBDLO-UHFFFAOYSA-N
XLogP2.12
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol?
The IUPAC name of 3-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol (CID 121342376) is 3-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol?
The canonical SMILES for 3-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol is CNCCN(C)Cc1cn[nH]c1-c1ccc(OC(CO)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol?
The InChIKey is MDBHVKTYIGBDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14(2)18(13-24)25-17-7-5-15(6-8-17)19-16(11-21-22-19)12-23(4)10-9-20-3/h5-8,11,14,18,20,24H,9-10,12-13H2,1-4H3,(H,21,22).
What are the key properties of 3-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol?
3-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol has a molecular weight of 346.47 g/mol, XLogP of 2.12, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol is sourced from PubChem (CID 121342376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).