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

C28H39N5O3 — CID 53361302

IUPAC1-[[4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine
SMILESCCCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIInChI=1S/C28H39N5O3/c1-4-5-14-33-22-24(29-30-33)9-8-19-36-27-13-12-23(20-28(27)35-3)21-31-15-17-32(18-16-31)25-10-6-7-11-26(25)34-2/h6-7,10-13,20,22H,4-5,8-9,14-19,21H2,1-3H3
InChIKeyCSXDCXKRVCLDQH-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.43
Rot. Bonds13

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

1-[[4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 53361302) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 1-[[4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[[4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine
PubChem CID53361302
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name1-[[4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine
SMILESCCCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIInChI=1S/C28H39N5O3/c1-4-5-14-33-22-24(29-30-33)9-8-19-36-27-13-12-23(20-28(27)35-3)21-31-15-17-32(18-16-31)25-10-6-7-11-26(25)34-2/h6-7,10-13,20,22H,4-5,8-9,14-19,21H2,1-3H3
InChIKeyCSXDCXKRVCLDQH-UHFFFAOYSA-N
XLogP4.43
TPSA64.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.43
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-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[[4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine (CID 53361302) is 1-[[4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[[4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[[4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine is CCCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1.
What is the InChIKey of 1-[[4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is CSXDCXKRVCLDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-4-5-14-33-22-24(29-30-33)9-8-19-36-27-13-12-23(20-28(27)35-3)21-31-15-17-32(18-16-31)25-10-6-7-11-26(25)34-2/h6-7,10-13,20,22H,4-5,8-9,14-19,21H2,1-3H3.
What are the key properties of 1-[[4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine?
1-[[4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 493.65 g/mol, XLogP of 4.43, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 53361302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).