1-(1-benzylpiperidin-4-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C18H26N6O — CID 53499983

IUPAC1-(1-benzylpiperidin-4-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NC1CCN(Cc2ccccc2)CC1)c1nncn1C
InChIInChI=1S/C18H26N6O/c1-14(17-22-19-13-23(17)2)20-18(25)21-16-8-10-24(11-9-16)12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3,(H2,20,21,25)
InChIKeyQIWUAMBMELFGCR-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.84
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-(1-benzylpiperidin-4-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 53499983) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID53499983
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NC1CCN(Cc2ccccc2)CC1)c1nncn1C
InChIInChI=1S/C18H26N6O/c1-14(17-22-19-13-23(17)2)20-18(25)21-16-8-10-24(11-9-16)12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3,(H2,20,21,25)
InChIKeyQIWUAMBMELFGCR-UHFFFAOYSA-N
XLogP1.84
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 53499983) is 1-(1-benzylpiperidin-4-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)NC1CCN(Cc2ccccc2)CC1)c1nncn1C.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is QIWUAMBMELFGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-14(17-22-19-13-23(17)2)20-18(25)21-16-8-10-24(11-9-16)12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-(1-benzylpiperidin-4-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 342.45 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 53499983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).