3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C17H30Cl2N2O3 — CID 171305381

IUPAC3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC(C)[C@@H](c1c(O)cc(OC)cc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H28N2O3.2ClH/c1-5-12(2)17(19-8-6-18-7-9-19)16-14(20)10-13(21-3)11-15(16)22-4;;/h10-12,17-18,20H,5-9H2,1-4H3;2*1H/t12?,17-;;/m0../s1
InChIKeyYVFMFYZNNQVZQH-ARDSSANDSA-N
MW381.34 g/mol
LogP3.25
Rot. Bonds6

About 3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride

3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171305381) has the molecular formula C17H30Cl2N2O3 and a molecular weight of 381.34 g/mol. Its IUPAC name is 3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171305381
Molecular FormulaC17H30Cl2N2O3
Molecular Weight381.34 g/mol
Exact Mass380.16
IUPAC Name3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC(C)[C@@H](c1c(O)cc(OC)cc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H28N2O3.2ClH/c1-5-12(2)17(19-8-6-18-7-9-19)16-14(20)10-13(21-3)11-15(16)22-4;;/h10-12,17-18,20H,5-9H2,1-4H3;2*1H/t12?,17-;;/m0../s1
InChIKeyYVFMFYZNNQVZQH-ARDSSANDSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171278900
3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305702
2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171305069
3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303773
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171278932
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171291535
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171278902
3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305112
2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304941
1-[(1R)-1-(3-methoxyphenyl)-2-methylbutyl]piperazine
CID 171304320
4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171304317
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304379

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171305381) is 3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CCC(C)[C@@H](c1c(O)cc(OC)cc1OC)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is YVFMFYZNNQVZQH-ARDSSANDSA-N. The full InChI is InChI=1S/C17H28N2O3.2ClH/c1-5-12(2)17(19-8-6-18-7-9-19)16-14(20)10-13(21-3)11-15(16)22-4;;/h10-12,17-18,20H,5-9H2,1-4H3;2*1H/t12?,17-;;/m0../s1.
What are the key properties of 3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
3,5-dimethoxy-2-[(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 3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171305381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).