1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine

C27H48N2O2 — CID 171784920

IUPAC1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine
SMILESCCCCCCCCCCCCOc1c(CN2CCN(C)CC2)cc(CC)cc1OC
InChIInChI=1S/C27H48N2O2/c1-5-7-8-9-10-11-12-13-14-15-20-31-27-25(21-24(6-2)22-26(27)30-4)23-29-18-16-28(3)17-19-29/h21-22H,5-20,23H2,1-4H3
InChIKeyOGUVJUCHMOPCDM-UHFFFAOYSA-N
MW432.69 g/mol
LogP6.30
Rot. Bonds16

About 1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine

1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine (PubChem CID 171784920) has the molecular formula C27H48N2O2 and a molecular weight of 432.69 g/mol. Its IUPAC name is 1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine
PubChem CID171784920
Molecular FormulaC27H48N2O2
Molecular Weight432.69 g/mol
Exact Mass432.37
IUPAC Name1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine
SMILESCCCCCCCCCCCCOc1c(CN2CCN(C)CC2)cc(CC)cc1OC
InChIInChI=1S/C27H48N2O2/c1-5-7-8-9-10-11-12-13-14-15-20-31-27-25(21-24(6-2)22-26(27)30-4)23-29-18-16-28(3)17-19-29/h21-22H,5-20,23H2,1-4H3
InChIKeyOGUVJUCHMOPCDM-UHFFFAOYSA-N
XLogP6.30
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]piperazine
CID 175598392
N,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide
CID 172516334
1-[(5-ethyl-2,3-dimethoxyphenyl)methyl]piperazine
CID 117415820
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
1-methyl-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine
CID 170862320
(4-heptoxy-3,5-dimethoxyphenyl)methanol
CID 43516772
1-methyl-4-[(4-pentoxyphenyl)methyl]piperazine
CID 112798089
2-(4-hexoxy-3,5-dimethoxyphenyl)acetic acid
CID 143268084
2-hexoxy-1,3,5-trimethoxybenzene
CID 54146903
1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane
CID 170863657
1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine
CID 170862537
4-hexoxy-3,5-dimethoxyphenol
CID 10244041

Frequently Asked Questions

What is the IUPAC name of 1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine (CID 171784920) is 1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine is CCCCCCCCCCCCOc1c(CN2CCN(C)CC2)cc(CC)cc1OC.
What is the InChIKey of 1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine?
The InChIKey is OGUVJUCHMOPCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O2/c1-5-7-8-9-10-11-12-13-14-15-20-31-27-25(21-24(6-2)22-26(27)30-4)23-29-18-16-28(3)17-19-29/h21-22H,5-20,23H2,1-4H3.
What are the key properties of 1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine?
1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine has a molecular weight of 432.69 g/mol, XLogP of 6.30, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine is sourced from PubChem (CID 171784920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).