3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine

C33H42N4O3 — CID 166633836

IUPAC3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C33H42N4O3/c1-6-9-11-32-34-33(26-14-18-28(19-15-26)40-23-10-22-36(7-2)8-3)35-37(32)27-16-12-25(13-17-27)30-21-20-29(38-4)24-31(30)39-5/h12-21,24H,6-11,22-23H2,1-5H3
InChIKeyRUCYLVLNPXPQBS-UHFFFAOYSA-N
MW542.72 g/mol
LogP7.07
Rot. Bonds15

About 3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 166633836) has the molecular formula C33H42N4O3 and a molecular weight of 542.72 g/mol. Its IUPAC name is 3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
PubChem CID166633836
Molecular FormulaC33H42N4O3
Molecular Weight542.72 g/mol
Exact Mass542.33
IUPAC Name3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C33H42N4O3/c1-6-9-11-32-34-33(26-14-18-28(19-15-26)40-23-10-22-36(7-2)8-3)35-37(32)27-16-12-25(13-17-27)30-21-20-29(38-4)24-31(30)39-5/h12-21,24H,6-11,22-23H2,1-5H3
InChIKeyRUCYLVLNPXPQBS-UHFFFAOYSA-N
XLogP7.07
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 166633836) is 3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(OC)cc2OC)cc1.
What is the InChIKey of 3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is RUCYLVLNPXPQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3/c1-6-9-11-32-34-33(26-14-18-28(19-15-26)40-23-10-22-36(7-2)8-3)35-37(32)27-16-12-25(13-17-27)30-21-20-29(38-4)24-31(30)39-5/h12-21,24H,6-11,22-23H2,1-5H3.
What are the key properties of 3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine?
3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 542.72 g/mol, XLogP of 7.07, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-butyl-1-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 166633836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).