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

C17H32N6O — CID 53499682

IUPAC1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC1CCN(C(CNC(=O)NC(C)c2nncn2C)C(C)C)CC1
InChIInChI=1S/C17H32N6O/c1-12(2)15(23-8-6-13(3)7-9-23)10-18-17(24)20-14(4)16-21-19-11-22(16)5/h11-15H,6-10H2,1-5H3,(H2,18,20,24)
InChIKeyFHUUZYGAYSCVLI-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.93
Rot. Bonds6

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

1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 53499682) has the molecular formula C17H32N6O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID53499682
Molecular FormulaC17H32N6O
Molecular Weight336.48 g/mol
Exact Mass336.26
IUPAC Name1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC1CCN(C(CNC(=O)NC(C)c2nncn2C)C(C)C)CC1
InChIInChI=1S/C17H32N6O/c1-12(2)15(23-8-6-13(3)7-9-23)10-18-17(24)20-14(4)16-21-19-11-22(16)5/h11-15H,6-10H2,1-5H3,(H2,18,20,24)
InChIKeyFHUUZYGAYSCVLI-UHFFFAOYSA-N
XLogP1.93
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 53499682) is 1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC1CCN(C(CNC(=O)NC(C)c2nncn2C)C(C)C)CC1.
What is the InChIKey of 1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is FHUUZYGAYSCVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O/c1-12(2)15(23-8-6-13(3)7-9-23)10-18-17(24)20-14(4)16-21-19-11-22(16)5/h11-15H,6-10H2,1-5H3,(H2,18,20,24).
What are the key properties of 1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 336.48 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 53499682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).