1-(4-benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol

C33H35N5O2 — CID 23289332

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol
SMILESCc1ccc(OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C33H35N5O2/c1-25-16-17-32(31(22-25)38-34-29-14-8-9-15-30(29)35-38)40-24-28(39)23-36-18-20-37(21-19-36)33(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-17,22,28,33,39H,18-21,23-24H2,1H3
InChIKeyFFDMOSBBOCVSPA-UHFFFAOYSA-N
MW533.68 g/mol
LogP4.88
Rot. Bonds9

About 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol

1-(4-benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol (PubChem CID 23289332) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol
PubChem CID23289332
Molecular FormulaC33H35N5O2
Molecular Weight533.68 g/mol
Exact Mass533.28
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol
SMILESCc1ccc(OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C33H35N5O2/c1-25-16-17-32(31(22-25)38-34-29-14-8-9-15-30(29)35-38)40-24-28(39)23-36-18-20-37(21-19-36)33(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-17,22,28,33,39H,18-21,23-24H2,1H3
InChIKeyFFDMOSBBOCVSPA-UHFFFAOYSA-N
XLogP4.88
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol (CID 23289332) is 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol is Cc1ccc(OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol?
The InChIKey is FFDMOSBBOCVSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-25-16-17-32(31(22-25)38-34-29-14-8-9-15-30(29)35-38)40-24-28(39)23-36-18-20-37(21-19-36)33(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-17,22,28,33,39H,18-21,23-24H2,1H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol has a molecular weight of 533.68 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol is sourced from PubChem (CID 23289332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).