2-amino-4-methyl-4-(3-methylbutyl)-1H-imidazol-5-one

C9H17N3O — CID 82996117

IUPAC2-amino-4-methyl-4-(3-methylbutyl)-1H-imidazol-5-one
SMILESCC(C)CCC1(C)N=C(N)NC1=O
InChIInChI=1S/C9H17N3O/c1-6(2)4-5-9(3)7(13)11-8(10)12-9/h6H,4-5H2,1-3H3,(H3,10,11,12,13)
InChIKeyLWTRPQBLDNLGRQ-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.63
Rot. Bonds3

About 2-amino-4-methyl-4-(3-methylbutyl)-1H-imidazol-5-one

2-amino-4-methyl-4-(3-methylbutyl)-1H-imidazol-5-one (PubChem CID 82996117) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-amino-4-methyl-4-(3-methylbutyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name2-amino-4-methyl-4-(3-methylbutyl)-1H-imidazol-5-one
PubChem CID82996117
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name2-amino-4-methyl-4-(3-methylbutyl)-1H-imidazol-5-one
SMILESCC(C)CCC1(C)N=C(N)NC1=O
InChIInChI=1S/C9H17N3O/c1-6(2)4-5-9(3)7(13)11-8(10)12-9/h6H,4-5H2,1-3H3,(H3,10,11,12,13)
InChIKeyLWTRPQBLDNLGRQ-UHFFFAOYSA-N
XLogP0.63
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-4-(3-methylbutyl)-1H-imidazol-5-one?
The IUPAC name of 2-amino-4-methyl-4-(3-methylbutyl)-1H-imidazol-5-one (CID 82996117) is 2-amino-4-methyl-4-(3-methylbutyl)-1H-imidazol-5-one.
What is the SMILES notation for 2-amino-4-methyl-4-(3-methylbutyl)-1H-imidazol-5-one?
The canonical SMILES for 2-amino-4-methyl-4-(3-methylbutyl)-1H-imidazol-5-one is CC(C)CCC1(C)N=C(N)NC1=O.
What is the InChIKey of 2-amino-4-methyl-4-(3-methylbutyl)-1H-imidazol-5-one?
The InChIKey is LWTRPQBLDNLGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-6(2)4-5-9(3)7(13)11-8(10)12-9/h6H,4-5H2,1-3H3,(H3,10,11,12,13).
What are the key properties of 2-amino-4-methyl-4-(3-methylbutyl)-1H-imidazol-5-one?
2-amino-4-methyl-4-(3-methylbutyl)-1H-imidazol-5-one has a molecular weight of 183.25 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-4-(3-methylbutyl)-1H-imidazol-5-one is sourced from PubChem (CID 82996117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).