1-anilino-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol

C26H31N3O — CID 3072696

IUPAC1-anilino-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol
SMILESOC(CNc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H31N3O/c30-25(20-27-24-14-8-3-9-15-24)21-28-16-18-29(19-17-28)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,25-27,30H,16-21H2
InChIKeyJPMXKXYHYAKGCD-UHFFFAOYSA-N
MW401.55 g/mol
LogP3.87
Rot. Bonds8

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

1-anilino-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol (PubChem CID 3072696) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-anilino-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-anilino-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol
PubChem CID3072696
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name1-anilino-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol
SMILESOC(CNc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H31N3O/c30-25(20-27-24-14-8-3-9-15-24)21-28-16-18-29(19-17-28)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,25-27,30H,16-21H2
InChIKeyJPMXKXYHYAKGCD-UHFFFAOYSA-N
XLogP3.87
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Opipramol
CID 9417
1-Piperazineethanol, 4-(3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)-
CID 77271
1-Piperazineethanol, 4-(4,4-bis(4-fluorophenyl)butyl)-alpha-((phenylamino)methyl)-
CID 3072701
(R,S/S,R)-syn-1-(methyl(phenyl)amino)-3-(methylamino)-1-phenylpropan-2-ol
CID 24897268
(1S,2R)-1-(methyl(o-tolyl)amino)-3-(methylamino)-1-phenylpropan-2-ol
CID 24897269
(R,S/S,R)-syn-1-(methyl(m-tolyl)amino)-3-(methylamino)-1-phenylpropan-2-ol
CID 24897270
(R,S/S,R)-syn-1-(methyl(p-tolyl)amino)-3-(methylamino)-1-phenylpropan-2-ol
CID 24897482
Benzylphenylpiperazine
CID 49798171
1-Piperazineethanol, 4-(4,4-bis(4-fluorophenyl)butyl)-alpha-((methylphenylamino)methyl)-
CID 3072750
2-[4-(4-Methylamino-phenyl)-piperidin-1-yl]-cyclohexanol
CID 15925826
(R,S/S,R)-syn-3-amino-1-(methyl(phenyl)amino)-1-phenylpropan-2-ol
CID 24897032
1-Benzyl-4-(4-phenylpiperazin-1-yl)piperidin-3-ol
CID 44410884

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-anilino-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol (CID 3072696) is 1-anilino-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-anilino-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-anilino-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol is OC(CNc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-anilino-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol?
The InChIKey is JPMXKXYHYAKGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c30-25(20-27-24-14-8-3-9-15-24)21-28-16-18-29(19-17-28)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,25-27,30H,16-21H2.
What are the key properties of 1-anilino-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol?
1-anilino-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol has a molecular weight of 401.55 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 3072696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).