1-[[4-[3-[1-(2-ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine

C28H39N5O4 — CID 53363200

IUPAC1-[[4-[3-[1-(2-ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine
SMILESCCOCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIInChI=1S/C28H39N5O4/c1-4-36-19-17-33-22-24(29-30-33)8-7-18-37-27-12-11-23(20-28(27)35-3)21-31-13-15-32(16-14-31)25-9-5-6-10-26(25)34-2/h5-6,9-12,20,22H,4,7-8,13-19,21H2,1-3H3
InChIKeyWFNJZMXOSUJROE-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.67
Rot. Bonds14

About 1-[[4-[3-[1-(2-ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine

1-[[4-[3-[1-(2-ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 53363200) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 1-[[4-[3-[1-(2-ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[[4-[3-[1-(2-ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine
PubChem CID53363200
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC Name1-[[4-[3-[1-(2-ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine
SMILESCCOCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIInChI=1S/C28H39N5O4/c1-4-36-19-17-33-22-24(29-30-33)8-7-18-37-27-12-11-23(20-28(27)35-3)21-31-13-15-32(16-14-31)25-9-5-6-10-26(25)34-2/h5-6,9-12,20,22H,4,7-8,13-19,21H2,1-3H3
InChIKeyWFNJZMXOSUJROE-UHFFFAOYSA-N
XLogP3.67
TPSA74.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[1-(2-ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[[4-[3-[1-(2-ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine (CID 53363200) is 1-[[4-[3-[1-(2-ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[[4-[3-[1-(2-ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[[4-[3-[1-(2-ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine is CCOCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1.
What is the InChIKey of 1-[[4-[3-[1-(2-ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is WFNJZMXOSUJROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-4-36-19-17-33-22-24(29-30-33)8-7-18-37-27-12-11-23(20-28(27)35-3)21-31-13-15-32(16-14-31)25-9-5-6-10-26(25)34-2/h5-6,9-12,20,22H,4,7-8,13-19,21H2,1-3H3.
What are the key properties of 1-[[4-[3-[1-(2-ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine?
1-[[4-[3-[1-(2-ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 509.65 g/mol, XLogP of 3.67, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[1-(2-ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 53363200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).