1-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol

C22H28N4O3 — CID 21327246

IUPAC1-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol
SMILESCc1cc(OCC(O)CN2CCC(COc3ccccc3)CC2)c2n[nH]nc2c1
InChIInChI=1S/C22H28N4O3/c1-16-11-20-22(24-25-23-20)21(12-16)29-15-18(27)13-26-9-7-17(8-10-26)14-28-19-5-3-2-4-6-19/h2-6,11-12,17-18,27H,7-10,13-15H2,1H3,(H,23,24,25)
InChIKeyYHBLJWJELQZUJK-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.80
Rot. Bonds8

About 1-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol

1-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol (PubChem CID 21327246) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol
PubChem CID21327246
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol
SMILESCc1cc(OCC(O)CN2CCC(COc3ccccc3)CC2)c2n[nH]nc2c1
InChIInChI=1S/C22H28N4O3/c1-16-11-20-22(24-25-23-20)21(12-16)29-15-18(27)13-26-9-7-17(8-10-26)14-28-19-5-3-2-4-6-19/h2-6,11-12,17-18,27H,7-10,13-15H2,1H3,(H,23,24,25)
InChIKeyYHBLJWJELQZUJK-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-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol (CID 21327246) is 1-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol is Cc1cc(OCC(O)CN2CCC(COc3ccccc3)CC2)c2n[nH]nc2c1.
What is the InChIKey of 1-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol?
The InChIKey is YHBLJWJELQZUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16-11-20-22(24-25-23-20)21(12-16)29-15-18(27)13-26-9-7-17(8-10-26)14-28-19-5-3-2-4-6-19/h2-6,11-12,17-18,27H,7-10,13-15H2,1H3,(H,23,24,25).
What are the key properties of 1-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol?
1-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)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-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 21327246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).