3-[(2-hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one

C11H19N3O2 — CID 70926522

IUPAC3-[(2-hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one
SMILESCC(C)C(O)CNCCC(=O)n1ccnc1
InChIInChI=1S/C11H19N3O2/c1-9(2)10(15)7-12-4-3-11(16)14-6-5-13-8-14/h5-6,8-10,12,15H,3-4,7H2,1-2H3
InChIKeyLVUCXLPSYZUXKN-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.52
Rot. Bonds6

About 3-[(2-hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one

3-[(2-hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one (PubChem CID 70926522) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(2-hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one
PubChem CID70926522
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name3-[(2-hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one
SMILESCC(C)C(O)CNCCC(=O)n1ccnc1
InChIInChI=1S/C11H19N3O2/c1-9(2)10(15)7-12-4-3-11(16)14-6-5-13-8-14/h5-6,8-10,12,15H,3-4,7H2,1-2H3
InChIKeyLVUCXLPSYZUXKN-UHFFFAOYSA-N
XLogP0.52
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one?
The IUPAC name of 3-[(2-hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one (CID 70926522) is 3-[(2-hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one.
What is the SMILES notation for 3-[(2-hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one?
The canonical SMILES for 3-[(2-hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one is CC(C)C(O)CNCCC(=O)n1ccnc1.
What is the InChIKey of 3-[(2-hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one?
The InChIKey is LVUCXLPSYZUXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-9(2)10(15)7-12-4-3-11(16)14-6-5-13-8-14/h5-6,8-10,12,15H,3-4,7H2,1-2H3.
What are the key properties of 3-[(2-hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one?
3-[(2-hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one has a molecular weight of 225.29 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one is sourced from PubChem (CID 70926522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).