1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea

C18H31N3O2 — CID 86952590

IUPAC1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea
SMILESCc1cc(CNC(=O)NC(C)CN2CC(C)CC(C)C2)c(C)o1
InChIInChI=1S/C18H31N3O2/c1-12-6-13(2)10-21(9-12)11-14(3)20-18(22)19-8-17-7-15(4)23-16(17)5/h7,12-14H,6,8-11H2,1-5H3,(H2,19,20,22)
InChIKeyLJZWBZOZYTXHIX-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.06
Rot. Bonds5

About 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea

1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea (PubChem CID 86952590) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea
PubChem CID86952590
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea
SMILESCc1cc(CNC(=O)NC(C)CN2CC(C)CC(C)C2)c(C)o1
InChIInChI=1S/C18H31N3O2/c1-12-6-13(2)10-21(9-12)11-14(3)20-18(22)19-8-17-7-15(4)23-16(17)5/h7,12-14H,6,8-11H2,1-5H3,(H2,19,20,22)
InChIKeyLJZWBZOZYTXHIX-UHFFFAOYSA-N
XLogP3.06
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea (CID 86952590) is 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea is Cc1cc(CNC(=O)NC(C)CN2CC(C)CC(C)C2)c(C)o1.
What is the InChIKey of 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea?
The InChIKey is LJZWBZOZYTXHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-12-6-13(2)10-21(9-12)11-14(3)20-18(22)19-8-17-7-15(4)23-16(17)5/h7,12-14H,6,8-11H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea?
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea has a molecular weight of 321.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea is sourced from PubChem (CID 86952590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).