3-[3-(4-aminocyclohexyl)oxypropyl]-1H-imidazol-2-one

C12H21N3O2 — CID 103124841

IUPAC3-[3-(4-aminocyclohexyl)oxypropyl]-1H-imidazol-2-one
SMILESNC1CCC(OCCCn2cc[nH]c2=O)CC1
InChIInChI=1S/C12H21N3O2/c13-10-2-4-11(5-3-10)17-9-1-7-15-8-6-14-12(15)16/h6,8,10-11H,1-5,7,9,13H2,(H,14,16)
InChIKeyOOXRUAGPAXKGPI-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.85
Rot. Bonds5

About 3-[3-(4-aminocyclohexyl)oxypropyl]-1H-imidazol-2-one

3-[3-(4-aminocyclohexyl)oxypropyl]-1H-imidazol-2-one (PubChem CID 103124841) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-[3-(4-aminocyclohexyl)oxypropyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[3-(4-aminocyclohexyl)oxypropyl]-1H-imidazol-2-one
PubChem CID103124841
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-[3-(4-aminocyclohexyl)oxypropyl]-1H-imidazol-2-one
SMILESNC1CCC(OCCCn2cc[nH]c2=O)CC1
InChIInChI=1S/C12H21N3O2/c13-10-2-4-11(5-3-10)17-9-1-7-15-8-6-14-12(15)16/h6,8,10-11H,1-5,7,9,13H2,(H,14,16)
InChIKeyOOXRUAGPAXKGPI-UHFFFAOYSA-N
XLogP0.85
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.85
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 3-[3-(4-aminocyclohexyl)oxypropyl]-1H-imidazol-2-one?
The IUPAC name of 3-[3-(4-aminocyclohexyl)oxypropyl]-1H-imidazol-2-one (CID 103124841) is 3-[3-(4-aminocyclohexyl)oxypropyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[3-(4-aminocyclohexyl)oxypropyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[3-(4-aminocyclohexyl)oxypropyl]-1H-imidazol-2-one is NC1CCC(OCCCn2cc[nH]c2=O)CC1.
What is the InChIKey of 3-[3-(4-aminocyclohexyl)oxypropyl]-1H-imidazol-2-one?
The InChIKey is OOXRUAGPAXKGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c13-10-2-4-11(5-3-10)17-9-1-7-15-8-6-14-12(15)16/h6,8,10-11H,1-5,7,9,13H2,(H,14,16).
What are the key properties of 3-[3-(4-aminocyclohexyl)oxypropyl]-1H-imidazol-2-one?
3-[3-(4-aminocyclohexyl)oxypropyl]-1H-imidazol-2-one has a molecular weight of 239.32 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-aminocyclohexyl)oxypropyl]-1H-imidazol-2-one is sourced from PubChem (CID 103124841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).