1-[[4-[4-(1-butyltriazol-4-yl)butoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine

C29H41N5O3 — CID 53363110

IUPAC1-[[4-[4-(1-butyltriazol-4-yl)butoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine
SMILESCCCCn1cc(CCCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIInChI=1S/C29H41N5O3/c1-4-5-15-34-23-25(30-31-34)10-8-9-20-37-28-14-13-24(21-29(28)36-3)22-32-16-18-33(19-17-32)26-11-6-7-12-27(26)35-2/h6-7,11-14,21,23H,4-5,8-10,15-20,22H2,1-3H3
InChIKeySVCSCOQWJKNMQT-UHFFFAOYSA-N
MW507.68 g/mol
LogP4.82
Rot. Bonds14

About 1-[[4-[4-(1-butyltriazol-4-yl)butoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine

1-[[4-[4-(1-butyltriazol-4-yl)butoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 53363110) has the molecular formula C29H41N5O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is 1-[[4-[4-(1-butyltriazol-4-yl)butoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[[4-[4-(1-butyltriazol-4-yl)butoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine
PubChem CID53363110
Molecular FormulaC29H41N5O3
Molecular Weight507.68 g/mol
Exact Mass507.32
IUPAC Name1-[[4-[4-(1-butyltriazol-4-yl)butoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine
SMILESCCCCn1cc(CCCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIInChI=1S/C29H41N5O3/c1-4-5-15-34-23-25(30-31-34)10-8-9-20-37-28-14-13-24(21-29(28)36-3)22-32-16-18-33(19-17-32)26-11-6-7-12-27(26)35-2/h6-7,11-14,21,23H,4-5,8-10,15-20,22H2,1-3H3
InChIKeySVCSCOQWJKNMQT-UHFFFAOYSA-N
XLogP4.82
TPSA64.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-(1-butyltriazol-4-yl)butoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[[4-[4-(1-butyltriazol-4-yl)butoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine (CID 53363110) is 1-[[4-[4-(1-butyltriazol-4-yl)butoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[[4-[4-(1-butyltriazol-4-yl)butoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[[4-[4-(1-butyltriazol-4-yl)butoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine is CCCCn1cc(CCCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1.
What is the InChIKey of 1-[[4-[4-(1-butyltriazol-4-yl)butoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is SVCSCOQWJKNMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O3/c1-4-5-15-34-23-25(30-31-34)10-8-9-20-37-28-14-13-24(21-29(28)36-3)22-32-16-18-33(19-17-32)26-11-6-7-12-27(26)35-2/h6-7,11-14,21,23H,4-5,8-10,15-20,22H2,1-3H3.
What are the key properties of 1-[[4-[4-(1-butyltriazol-4-yl)butoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine?
1-[[4-[4-(1-butyltriazol-4-yl)butoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 507.68 g/mol, XLogP of 4.82, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(1-butyltriazol-4-yl)butoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 53363110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).