(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol

C33H34Cl2N2O2 — CID 98291992

IUPAC(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol
SMILESO[C@@H](COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H34Cl2N2O2/c34-29-15-11-27(12-16-29)33(28-13-17-30(35)18-14-28)39-24-31(38)23-36-19-21-37(22-20-36)32(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-18,31-33,38H,19-24H2/t31-/m1/s1
InChIKeyHOJOIDZRPNIDCC-WJOKGBTCSA-N
MW561.55 g/mol
LogP6.87
Rot. Bonds10

About (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol

(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol (PubChem CID 98291992) has the molecular formula C33H34Cl2N2O2 and a molecular weight of 561.55 g/mol. Its IUPAC name is (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol
PubChem CID98291992
Molecular FormulaC33H34Cl2N2O2
Molecular Weight561.55 g/mol
Exact Mass560.20
IUPAC Name(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol
SMILESO[C@@H](COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H34Cl2N2O2/c34-29-15-11-27(12-16-29)33(28-13-17-30(35)18-14-28)39-24-31(38)23-36-19-21-37(22-20-36)32(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-18,31-33,38H,19-24H2/t31-/m1/s1
InChIKeyHOJOIDZRPNIDCC-WJOKGBTCSA-N
XLogP6.87
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[bis(4-chlorophenyl)methoxy]-3-piperidin-1-ylpropan-2-ol
CID 2321616
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 7746000
(2R)-1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 7746132
1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 4224882
1-(4-benzhydrylpiperazin-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 2917495
(2S)-1-benzhydryloxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 2327371
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol
CID 2328997
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
1-(4-benzhydrylpiperazin-1-yl)-3-[(6-chloro-2-pyridinyl)methoxy]propan-2-ol
CID 139685665
1-(4-benzhydrylpiperazin-1-yl)butan-2-ol
CID 20795195
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol?
The IUPAC name of (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol (CID 98291992) is (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol is O[C@@H](COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol?
The InChIKey is HOJOIDZRPNIDCC-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H34Cl2N2O2/c34-29-15-11-27(12-16-29)33(28-13-17-30(35)18-14-28)39-24-31(38)23-36-19-21-37(22-20-36)32(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-18,31-33,38H,19-24H2/t31-/m1/s1.
What are the key properties of (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol?
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol has a molecular weight of 561.55 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol is sourced from PubChem (CID 98291992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).