1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine

C30H54N2O — CID 170862537

IUPAC1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine
SMILESCCCCCCCCCCCCCCCCOc1ccc(CCCN2CCN(C)CC2)cc1
InChIInChI=1S/C30H54N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-33-30-21-19-29(20-22-30)18-17-23-32-26-24-31(2)25-27-32/h19-22H,3-18,23-28H2,1-2H3
InChIKeyGTZBUQXFLKDCQJ-UHFFFAOYSA-N
MW458.78 g/mol
LogP7.73
Rot. Bonds20

About 1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine

1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine (PubChem CID 170862537) has the molecular formula C30H54N2O and a molecular weight of 458.78 g/mol. Its IUPAC name is 1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine
PubChem CID170862537
Molecular FormulaC30H54N2O
Molecular Weight458.78 g/mol
Exact Mass458.42
IUPAC Name1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine
SMILESCCCCCCCCCCCCCCCCOc1ccc(CCCN2CCN(C)CC2)cc1
InChIInChI=1S/C30H54N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-33-30-21-19-29(20-22-30)18-17-23-32-26-24-31(2)25-27-32/h19-22H,3-18,23-28H2,1-2H3
InChIKeyGTZBUQXFLKDCQJ-UHFFFAOYSA-N
XLogP7.73
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.78
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[(4-pentoxyphenyl)methyl]piperazine
CID 112798089
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
1-hexoxy-4-pentylbenzene
CID 54277450
4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride
CID 2993897
1-nonoxy-4-propylbenzene
CID 118632119
N-hydroxy-N-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]acetamide
CID 23381116
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
1-[3-(4-propylphenoxy)propyl]azepane
CID 91586553
1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine
CID 2267460
2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone
CID 170861782
3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate
CID 170862606
1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine
CID 2994905

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine?
The IUPAC name of 1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine (CID 170862537) is 1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine is CCCCCCCCCCCCCCCCOc1ccc(CCCN2CCN(C)CC2)cc1.
What is the InChIKey of 1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine?
The InChIKey is GTZBUQXFLKDCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-33-30-21-19-29(20-22-30)18-17-23-32-26-24-31(2)25-27-32/h19-22H,3-18,23-28H2,1-2H3.
What are the key properties of 1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine?
1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine has a molecular weight of 458.78 g/mol, XLogP of 7.73, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine is sourced from PubChem (CID 170862537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).