1-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)urea

C17H29N3O3 — CID 121057629

IUPAC1-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCC1CCN(Cc2cc(C)oc2C)CC1
InChIInChI=1S/C17H29N3O3/c1-13-10-16(14(2)23-13)12-20-7-4-15(5-8-20)11-19-17(21)18-6-9-22-3/h10,15H,4-9,11-12H2,1-3H3,(H2,18,19,21)
InChIKeySERFPKANAAYHOS-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.05
Rot. Bonds7

About 1-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)urea

1-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)urea (PubChem CID 121057629) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)urea
PubChem CID121057629
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name1-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCC1CCN(Cc2cc(C)oc2C)CC1
InChIInChI=1S/C17H29N3O3/c1-13-10-16(14(2)23-13)12-20-7-4-15(5-8-20)11-19-17(21)18-6-9-22-3/h10,15H,4-9,11-12H2,1-3H3,(H2,18,19,21)
InChIKeySERFPKANAAYHOS-UHFFFAOYSA-N
XLogP2.05
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)urea (CID 121057629) is 1-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)urea is COCCNC(=O)NCC1CCN(Cc2cc(C)oc2C)CC1.
What is the InChIKey of 1-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)urea?
The InChIKey is SERFPKANAAYHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-13-10-16(14(2)23-13)12-20-7-4-15(5-8-20)11-19-17(21)18-6-9-22-3/h10,15H,4-9,11-12H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)urea?
1-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)urea has a molecular weight of 323.44 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 121057629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).