(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-phenylethylamino)propan-2-ol

C28H35N3O — CID 167011971

IUPAC(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-phenylethylamino)propan-2-ol
SMILESO[C@H](CNCCc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H35N3O/c32-27(22-29-17-16-24-10-4-1-5-11-24)23-30-18-20-31(21-19-30)28(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,27-29,32H,16-23H2/t27-/m1/s1
InChIKeyQSEFVVBQKKFJHN-HHHXNRCGSA-N
MW429.61 g/mol
LogP3.59
Rot. Bonds10

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

(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-phenylethylamino)propan-2-ol (PubChem CID 167011971) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-phenylethylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-phenylethylamino)propan-2-ol
PubChem CID167011971
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-phenylethylamino)propan-2-ol
SMILESO[C@H](CNCCc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H35N3O/c32-27(22-29-17-16-24-10-4-1-5-11-24)23-30-18-20-31(21-19-30)28(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,27-29,32H,16-23H2/t27-/m1/s1
InChIKeyQSEFVVBQKKFJHN-HHHXNRCGSA-N
XLogP3.59
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-(benzylamino)propan-2-ol
CID 3072697
1-(2-phenylethylamino)-3-pyrrolidin-1-ylpropan-2-ol
CID 23153227
1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 3072700
1-(4-benzhydrylpiperazin-1-yl)butan-2-ol
CID 20795195
1-[2-(4-chlorophenyl)ethylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 60729575
1-[2-(3-fluorophenyl)ethylamino]-3-morpholin-4-ylpropan-2-ol
CID 60910058
(2R)-1-[4-[(2R)-2-hydroxy-3-phenylpropyl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 92573641
(2S)-1-morpholin-4-yl-3-[2-(4-propan-2-ylphenyl)ethylamino]propan-2-ol
CID 8006726
(2S)-3-(4-benzhydrylpiperazin-1-yl)-1,1,1-trifluoropropan-2-ol
CID 6975605
1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 56647655
(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol
CID 28746869
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]hydroxylamine
CID 22397650

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-phenylethylamino)propan-2-ol?
The IUPAC name of (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-phenylethylamino)propan-2-ol (CID 167011971) is (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-phenylethylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-phenylethylamino)propan-2-ol?
The canonical SMILES for (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-phenylethylamino)propan-2-ol is O[C@H](CNCCc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-phenylethylamino)propan-2-ol?
The InChIKey is QSEFVVBQKKFJHN-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H35N3O/c32-27(22-29-17-16-24-10-4-1-5-11-24)23-30-18-20-31(21-19-30)28(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,27-29,32H,16-23H2/t27-/m1/s1.
What are the key properties of (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-phenylethylamino)propan-2-ol?
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-phenylethylamino)propan-2-ol has a molecular weight of 429.61 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-phenylethylamino)propan-2-ol is sourced from PubChem (CID 167011971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).