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

C17H32N6O — CID 51082968

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea
SMILESCCn1cnnc1CNC(=O)NCC(C(C)C)N1CCC(C)CC1
InChIInChI=1S/C17H32N6O/c1-5-22-12-20-21-16(22)11-19-17(24)18-10-15(13(2)3)23-8-6-14(4)7-9-23/h12-15H,5-11H2,1-4H3,(H2,18,19,24)
InChIKeyZLKAOTZYKRQEQD-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.85
Rot. Bonds7

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

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea (PubChem CID 51082968) has the molecular formula C17H32N6O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea
PubChem CID51082968
Molecular FormulaC17H32N6O
Molecular Weight336.48 g/mol
Exact Mass336.26
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea
SMILESCCn1cnnc1CNC(=O)NCC(C(C)C)N1CCC(C)CC1
InChIInChI=1S/C17H32N6O/c1-5-22-12-20-21-16(22)11-19-17(24)18-10-15(13(2)3)23-8-6-14(4)7-9-23/h12-15H,5-11H2,1-4H3,(H2,18,19,24)
InChIKeyZLKAOTZYKRQEQD-UHFFFAOYSA-N
XLogP1.85
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea (CID 51082968) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea is CCn1cnnc1CNC(=O)NCC(C(C)C)N1CCC(C)CC1.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea?
The InChIKey is ZLKAOTZYKRQEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O/c1-5-22-12-20-21-16(22)11-19-17(24)18-10-15(13(2)3)23-8-6-14(4)7-9-23/h12-15H,5-11H2,1-4H3,(H2,18,19,24).
What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea?
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea has a molecular weight of 336.48 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea is sourced from PubChem (CID 51082968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).