1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol

C26H30ClN3O2 — CID 139685665

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol
SMILESOC(COCc1cccc(Cl)n1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H30ClN3O2/c27-25-13-7-12-23(28-25)19-32-20-24(31)18-29-14-16-30(17-15-29)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,24,26,31H,14-20H2
InChIKeyFSXLATYVJHDIRW-UHFFFAOYSA-N
MW452.00 g/mol
LogP4.02
Rot. Bonds9

About 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol

1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol (PubChem CID 139685665) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol
PubChem CID139685665
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol
SMILESOC(COCc1cccc(Cl)n1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H30ClN3O2/c27-25-13-7-12-23(28-25)19-32-20-24(31)18-29-14-16-30(17-15-29)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,24,26,31H,14-20H2
InChIKeyFSXLATYVJHDIRW-UHFFFAOYSA-N
XLogP4.02
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-(pyridin-3-ylmethoxy)propan-2-ol
CID 139685685
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol
CID 98291992
1-(4-benzhydrylpiperazin-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 2917495
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755
1-(4-benzhydrylpiperazin-1-yl)butan-2-ol
CID 20795195
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol
CID 2328997
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate
CID 99687826
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 93020853
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 124853866
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 98310094

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol (CID 139685665) is 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol is OC(COCc1cccc(Cl)n1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol?
The InChIKey is FSXLATYVJHDIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c27-25-13-7-12-23(28-25)19-32-20-24(31)18-29-14-16-30(17-15-29)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,24,26,31H,14-20H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol has a molecular weight of 452.00 g/mol, XLogP of 4.02, 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-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol is sourced from PubChem (CID 139685665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).