4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol

C25H37N3O3 — CID 142665333

IUPAC4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol
SMILESCCCCOc1cc(CN2CCN(c3ccc(N)cc3)CC2)cc(OCCCC)c1O
InChIInChI=1S/C25H37N3O3/c1-3-5-15-30-23-17-20(18-24(25(23)29)31-16-6-4-2)19-27-11-13-28(14-12-27)22-9-7-21(26)8-10-22/h7-10,17-18,29H,3-6,11-16,19,26H2,1-2H3
InChIKeyIEYGVYSJHLSAKD-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.65
Rot. Bonds11

About 4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol

4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol (PubChem CID 142665333) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol.

Molecular Properties

Compound Name4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol
PubChem CID142665333
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol
SMILESCCCCOc1cc(CN2CCN(c3ccc(N)cc3)CC2)cc(OCCCC)c1O
InChIInChI=1S/C25H37N3O3/c1-3-5-15-30-23-17-20(18-24(25(23)29)31-16-6-4-2)19-27-11-13-28(14-12-27)22-9-7-21(26)8-10-22/h7-10,17-18,29H,3-6,11-16,19,26H2,1-2H3
InChIKeyIEYGVYSJHLSAKD-UHFFFAOYSA-N
XLogP4.65
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol?
The IUPAC name of 4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol (CID 142665333) is 4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol.
What is the SMILES notation for 4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol?
The canonical SMILES for 4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol is CCCCOc1cc(CN2CCN(c3ccc(N)cc3)CC2)cc(OCCCC)c1O.
What is the InChIKey of 4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol?
The InChIKey is IEYGVYSJHLSAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-3-5-15-30-23-17-20(18-24(25(23)29)31-16-6-4-2)19-27-11-13-28(14-12-27)22-9-7-21(26)8-10-22/h7-10,17-18,29H,3-6,11-16,19,26H2,1-2H3.
What are the key properties of 4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol?
4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol has a molecular weight of 427.59 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol is sourced from PubChem (CID 142665333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).