4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one

C32H40N6O2 — CID 11526714

IUPAC4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
SMILESCN(CCNc1ccc(-n2cnn(CC3CCN(CCOc4ccccc4)CC3)c2=O)cc1)Cc1ccccc1
InChIInChI=1S/C32H40N6O2/c1-35(24-27-8-4-2-5-9-27)21-18-33-29-12-14-30(15-13-29)37-26-34-38(32(37)39)25-28-16-19-36(20-17-28)22-23-40-31-10-6-3-7-11-31/h2-15,26,28,33H,16-25H2,1H3
InChIKeyOQYKWHCWJLTADM-UHFFFAOYSA-N
MW540.71 g/mol
LogP4.37
Rot. Bonds13

About 4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one

4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 11526714) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
PubChem CID11526714
Molecular FormulaC32H40N6O2
Molecular Weight540.71 g/mol
Exact Mass540.32
IUPAC Name4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
SMILESCN(CCNc1ccc(-n2cnn(CC3CCN(CCOc4ccccc4)CC3)c2=O)cc1)Cc1ccccc1
InChIInChI=1S/C32H40N6O2/c1-35(24-27-8-4-2-5-9-27)21-18-33-29-12-14-30(15-13-29)37-26-34-38(32(37)39)25-28-16-19-36(20-17-28)22-23-40-31-10-6-3-7-11-31/h2-15,26,28,33H,16-25H2,1H3
InChIKeyOQYKWHCWJLTADM-UHFFFAOYSA-N
XLogP4.37
TPSA67.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one (CID 11526714) is 4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one is CN(CCNc1ccc(-n2cnn(CC3CCN(CCOc4ccccc4)CC3)c2=O)cc1)Cc1ccccc1.
What is the InChIKey of 4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is OQYKWHCWJLTADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-35(24-27-8-4-2-5-9-27)21-18-33-29-12-14-30(15-13-29)37-26-34-38(32(37)39)25-28-16-19-36(20-17-28)22-23-40-31-10-6-3-7-11-31/h2-15,26,28,33H,16-25H2,1H3.
What are the key properties of 4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 540.71 g/mol, XLogP of 4.37, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 11526714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).