(3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

C19H31N3O2 — CID 29211765

IUPAC(3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
SMILESCc1cc(CN2CC[C@@H](N3CCN(C)CC3)[C@H](O)C2)cc(C)c1O
InChIInChI=1S/C19H31N3O2/c1-14-10-16(11-15(2)19(14)24)12-21-5-4-17(18(23)13-21)22-8-6-20(3)7-9-22/h10-11,17-18,23-24H,4-9,12-13H2,1-3H3/t17-,18-/m1/s1
InChIKeyGBCBLSXVEVJRJT-QZTJIDSGSA-N
MW333.48 g/mol
LogP1.19
Rot. Bonds3

About (3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

(3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol (PubChem CID 29211765) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
PubChem CID29211765
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name(3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
SMILESCc1cc(CN2CC[C@@H](N3CCN(C)CC3)[C@H](O)C2)cc(C)c1O
InChIInChI=1S/C19H31N3O2/c1-14-10-16(11-15(2)19(14)24)12-21-5-4-17(18(23)13-21)22-8-6-20(3)7-9-22/h10-11,17-18,23-24H,4-9,12-13H2,1-3H3/t17-,18-/m1/s1
InChIKeyGBCBLSXVEVJRJT-QZTJIDSGSA-N
XLogP1.19
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol (CID 29211765) is (3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol is Cc1cc(CN2CC[C@@H](N3CCN(C)CC3)[C@H](O)C2)cc(C)c1O.
What is the InChIKey of (3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol?
The InChIKey is GBCBLSXVEVJRJT-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-14-10-16(11-15(2)19(14)24)12-21-5-4-17(18(23)13-21)22-8-6-20(3)7-9-22/h10-11,17-18,23-24H,4-9,12-13H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of (3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol?
(3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol has a molecular weight of 333.48 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol is sourced from PubChem (CID 29211765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).