1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol

C22H28N4O3 — CID 70606728

IUPAC1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol
SMILESCc1cccc(OCC2CCN(CC(O)COc3cccc4n[nH]nc34)CC2)c1
InChIInChI=1S/C22H28N4O3/c1-16-4-2-5-19(12-16)28-14-17-8-10-26(11-9-17)13-18(27)15-29-21-7-3-6-20-22(21)24-25-23-20/h2-7,12,17-18,27H,8-11,13-15H2,1H3,(H,23,24,25)
InChIKeyGWJLDKWZEFLWTL-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.80
Rot. Bonds8

About 1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol

1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol (PubChem CID 70606728) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol
PubChem CID70606728
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol
SMILESCc1cccc(OCC2CCN(CC(O)COc3cccc4n[nH]nc34)CC2)c1
InChIInChI=1S/C22H28N4O3/c1-16-4-2-5-19(12-16)28-14-17-8-10-26(11-9-17)13-18(27)15-29-21-7-3-6-20-22(21)24-25-23-20/h2-7,12,17-18,27H,8-11,13-15H2,1H3,(H,23,24,25)
InChIKeyGWJLDKWZEFLWTL-UHFFFAOYSA-N
XLogP2.80
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol (CID 70606728) is 1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol is Cc1cccc(OCC2CCN(CC(O)COc3cccc4n[nH]nc34)CC2)c1.
What is the InChIKey of 1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol?
The InChIKey is GWJLDKWZEFLWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16-4-2-5-19(12-16)28-14-17-8-10-26(11-9-17)13-18(27)15-29-21-7-3-6-20-22(21)24-25-23-20/h2-7,12,17-18,27H,8-11,13-15H2,1H3,(H,23,24,25).
What are the key properties of 1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol?
1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol has a molecular weight of 396.49 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 70606728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).