2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C17H30Cl2N2O3 — CID 171305069

IUPAC2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC(C)[C@@H](c1cc(OC)c(O)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H28N2O3.2ClH/c1-5-12(2)16(19-8-6-18-7-9-19)13-10-14(21-3)17(20)15(11-13)22-4;;/h10-12,16,18,20H,5-9H2,1-4H3;2*1H/t12?,16-;;/m0../s1
InChIKeyKIAVZEIZDRTPLW-JKQXYDNJSA-N
MW381.34 g/mol
LogP3.25
Rot. Bonds6

About 2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride

2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171305069) has the molecular formula C17H30Cl2N2O3 and a molecular weight of 381.34 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171305069
Molecular FormulaC17H30Cl2N2O3
Molecular Weight381.34 g/mol
Exact Mass380.16
IUPAC Name2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC(C)[C@@H](c1cc(OC)c(O)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H28N2O3.2ClH/c1-5-12(2)16(19-8-6-18-7-9-19)13-10-14(21-3)17(20)15(11-13)22-4;;/h10-12,16,18,20H,5-9H2,1-4H3;2*1H/t12?,16-;;/m0../s1
InChIKeyKIAVZEIZDRTPLW-JKQXYDNJSA-N
XLogP3.25
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dimethyl-4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304539
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171286398
3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171305381
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304379
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304751
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772
3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305112
4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304229
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine
CID 171305332
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171182345
1-[(1R)-1-(3-methoxyphenyl)-2-methylbutyl]piperazine
CID 171304320
2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171308702

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171305069) is 2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CCC(C)[C@@H](c1cc(OC)c(O)c(OC)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is KIAVZEIZDRTPLW-JKQXYDNJSA-N. The full InChI is InChI=1S/C17H28N2O3.2ClH/c1-5-12(2)16(19-8-6-18-7-9-19)13-10-14(21-3)17(20)15(11-13)22-4;;/h10-12,16,18,20H,5-9H2,1-4H3;2*1H/t12?,16-;;/m0../s1.
What are the key properties of 2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 381.34 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171305069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).