2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol

C31H56N2O3 — CID 15232155

IUPAC2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol
SMILESCCCCCCCCCCCCCCCCCCN1CCN(Cc2ccc(OC)c(OC)c2O)CC1
InChIInChI=1S/C31H56N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-32-23-25-33(26-24-32)27-28-20-21-29(35-2)31(36-3)30(28)34/h20-21,34H,4-19,22-27H2,1-3H3
InChIKeyMOEGYDJIDZDIDQ-UHFFFAOYSA-N
MW504.80 g/mol
LogP7.79
Rot. Bonds21

About 2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol

2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol (PubChem CID 15232155) has the molecular formula C31H56N2O3 and a molecular weight of 504.80 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol
PubChem CID15232155
Molecular FormulaC31H56N2O3
Molecular Weight504.80 g/mol
Exact Mass504.43
IUPAC Name2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol
SMILESCCCCCCCCCCCCCCCCCCN1CCN(Cc2ccc(OC)c(OC)c2O)CC1
InChIInChI=1S/C31H56N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-32-23-25-33(26-24-32)27-28-20-21-29(35-2)31(36-3)30(28)34/h20-21,34H,4-19,22-27H2,1-3H3
InChIKeyMOEGYDJIDZDIDQ-UHFFFAOYSA-N
XLogP7.79
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.80
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
CID 15232152
1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-pentylpiperazine
CID 112802116
tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate
CID 23441394
1-[(4-methoxynaphthalen-1-yl)methyl]-4-propylpiperazine
CID 143922836
1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol
CID 19101669
1-butyl-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 174368866
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2223715
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetate
CID 9127701
4-[3-(4-heptylpiperazin-1-yl)propyl]-8-methoxyquinoline
CID 67551289
1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3049530

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol (CID 15232155) is 2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol is CCCCCCCCCCCCCCCCCCN1CCN(Cc2ccc(OC)c(OC)c2O)CC1.
What is the InChIKey of 2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol?
The InChIKey is MOEGYDJIDZDIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-32-23-25-33(26-24-32)27-28-20-21-29(35-2)31(36-3)30(28)34/h20-21,34H,4-19,22-27H2,1-3H3.
What are the key properties of 2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol?
2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol has a molecular weight of 504.80 g/mol, XLogP of 7.79, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 15232155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).