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

C18H28N4O2 — CID 121342364

IUPAC2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol
SMILESCCC(CO)Oc1ccc(-c2[nH]ncc2CN(C)CCNC)cc1
InChIInChI=1S/C18H28N4O2/c1-4-16(13-23)24-17-7-5-14(6-8-17)18-15(11-20-21-18)12-22(3)10-9-19-2/h5-8,11,16,19,23H,4,9-10,12-13H2,1-3H3,(H,20,21)
InChIKeyHHJFNFLLPHTDTH-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.88
Rot. Bonds10

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

2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol (PubChem CID 121342364) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol.

Molecular Properties

Compound Name2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol
PubChem CID121342364
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol
SMILESCCC(CO)Oc1ccc(-c2[nH]ncc2CN(C)CCNC)cc1
InChIInChI=1S/C18H28N4O2/c1-4-16(13-23)24-17-7-5-14(6-8-17)18-15(11-20-21-18)12-22(3)10-9-19-2/h5-8,11,16,19,23H,4,9-10,12-13H2,1-3H3,(H,20,21)
InChIKeyHHJFNFLLPHTDTH-UHFFFAOYSA-N
XLogP1.88
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol?
The IUPAC name of 2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol (CID 121342364) is 2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol.
What is the SMILES notation for 2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol?
The canonical SMILES for 2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol is CCC(CO)Oc1ccc(-c2[nH]ncc2CN(C)CCNC)cc1.
What is the InChIKey of 2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol?
The InChIKey is HHJFNFLLPHTDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-4-16(13-23)24-17-7-5-14(6-8-17)18-15(11-20-21-18)12-22(3)10-9-19-2/h5-8,11,16,19,23H,4,9-10,12-13H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol?
2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol has a molecular weight of 332.45 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]butan-1-ol is sourced from PubChem (CID 121342364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).