(1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol

C31H40N2O — CID 76965746

IUPAC(1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol
SMILESCC(C)(C)c1ccc([C@H](O)CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H40N2O/c1-31(2,3)28-18-16-25(17-19-28)29(34)15-10-20-32-21-23-33(24-22-32)30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29-30,34H,10,15,20-24H2,1-3H3/t29-/m1/s1
InChIKeyDCWPQKGBKYLNRG-GDLZYMKVSA-N
MW456.67 g/mol
LogP6.20
Rot. Bonds8

About (1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol

(1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol (PubChem CID 76965746) has the molecular formula C31H40N2O and a molecular weight of 456.67 g/mol. Its IUPAC name is (1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol.

Molecular Properties

Compound Name(1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol
PubChem CID76965746
Molecular FormulaC31H40N2O
Molecular Weight456.67 g/mol
Exact Mass456.31
IUPAC Name(1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol
SMILESCC(C)(C)c1ccc([C@H](O)CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H40N2O/c1-31(2,3)28-18-16-25(17-19-28)29(34)15-10-20-32-21-23-33(24-22-32)30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29-30,34H,10,15,20-24H2,1-3H3/t29-/m1/s1
InChIKeyDCWPQKGBKYLNRG-GDLZYMKVSA-N
XLogP6.20
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol with MolForge

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Related Compounds

4-(4-ethylpiperazin-1-yl)-1-phenylbutan-1-ol
CID 20795319
1-(4-tert-butylphenyl)-4-[4-(2,2-diphenylpropyl)-4-methylpiperidin-1-yl]butan-1-ol
CID 59946302
1-benzhydryl-4-butylpiperazine
CID 13416419
1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol;ethanol
CID 66603923
1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-1-ol
CID 15788976
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
1-benzhydryl-4-octylpiperazine
CID 12006583
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
1-(4-tert-butylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-ol
CID 82105508
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]hydroxylamine
CID 22397650
4-(4-benzhydrylpiperazin-1-yl)butan-2-amine
CID 71433044
(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol
CID 28746869

Frequently Asked Questions

What is the IUPAC name of (1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol?
The IUPAC name of (1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol (CID 76965746) is (1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol.
What is the SMILES notation for (1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol?
The canonical SMILES for (1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol is CC(C)(C)c1ccc([C@H](O)CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of (1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol?
The InChIKey is DCWPQKGBKYLNRG-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H40N2O/c1-31(2,3)28-18-16-25(17-19-28)29(34)15-10-20-32-21-23-33(24-22-32)30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29-30,34H,10,15,20-24H2,1-3H3/t29-/m1/s1.
What are the key properties of (1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol?
(1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol has a molecular weight of 456.67 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol is sourced from PubChem (CID 76965746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).