3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride

C18H30Cl2N2O2 — CID 171272954

IUPAC3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCc1cc(O)cc(C)c1[C@H](C1CCOCC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H28N2O2.2ClH/c1-13-11-16(21)12-14(2)17(13)18(15-3-9-22-10-4-15)20-7-5-19-6-8-20;;/h11-12,15,18-19,21H,3-10H2,1-2H3;2*1H/t18-;;/m0../s1
InChIKeyGFDKOJAEXQBDRV-NTEVMMBTSA-N
MW377.36 g/mol
LogP3.23
Rot. Bonds3

About 3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride

3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (PubChem CID 171272954) has the molecular formula C18H30Cl2N2O2 and a molecular weight of 377.36 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
PubChem CID171272954
Molecular FormulaC18H30Cl2N2O2
Molecular Weight377.36 g/mol
Exact Mass376.17
IUPAC Name3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCc1cc(O)cc(C)c1[C@H](C1CCOCC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H28N2O2.2ClH/c1-13-11-16(21)12-14(2)17(13)18(15-3-9-22-10-4-15)20-7-5-19-6-8-20;;/h11-12,15,18-19,21H,3-10H2,1-2H3;2*1H/t18-;;/m0../s1
InChIKeyGFDKOJAEXQBDRV-NTEVMMBTSA-N
XLogP3.23
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride
CID 171277967
1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride
CID 171294989
6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300539
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272818
1-[(S)-cyclopentyl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride
CID 171277961
3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171278919
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol
CID 171274036
2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298220
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethylphenol;dihydrochloride
CID 171272960
1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine
CID 171276314
3,6-difluoro-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297619

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (CID 171272954) is 3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is Cc1cc(O)cc(C)c1[C@H](C1CCOCC1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The InChIKey is GFDKOJAEXQBDRV-NTEVMMBTSA-N. The full InChI is InChI=1S/C18H28N2O2.2ClH/c1-13-11-16(21)12-14(2)17(13)18(15-3-9-22-10-4-15)20-7-5-19-6-8-20;;/h11-12,15,18-19,21H,3-10H2,1-2H3;2*1H/t18-;;/m0../s1.
What are the key properties of 3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride has a molecular weight of 377.36 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171272954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).