1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol

C26H31N3O2 — CID 139685685

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol
SMILESOC(COCc1cccnc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H31N3O2/c30-25(21-31-20-22-8-7-13-27-18-22)19-28-14-16-29(17-15-28)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-13,18,25-26,30H,14-17,19-21H2
InChIKeyXJJQEVUVQBNZOS-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.37
Rot. Bonds9

About 1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol

1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol (PubChem CID 139685685) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol
PubChem CID139685685
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol
SMILESOC(COCc1cccnc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H31N3O2/c30-25(21-31-20-22-8-7-13-27-18-22)19-28-14-16-29(17-15-28)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-13,18,25-26,30H,14-17,19-21H2
InChIKeyXJJQEVUVQBNZOS-UHFFFAOYSA-N
XLogP3.37
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol
CID 139685665
1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53346846
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21236635
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol dichloride
CID 21236661
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride
CID 21237584
(2R)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-phenylmethoxypropan-2-ol
CID 95309346
1-(4-benzhydrylpiperazin-1-yl)butan-2-ol
CID 20795195
1-(2-hydroxy-3-phenylmethoxypropyl)piperidin-4-ol
CID 60632394
1-[(2S)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-one
CID 95357977
1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-ol
CID 95232047

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol (CID 139685685) is 1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol is OC(COCc1cccnc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol?
The InChIKey is XJJQEVUVQBNZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c30-25(21-31-20-22-8-7-13-27-18-22)19-28-14-16-29(17-15-28)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-13,18,25-26,30H,14-17,19-21H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol has a molecular weight of 417.55 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol is sourced from PubChem (CID 139685685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).