3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride

C7H13Cl2N3O — CID 45260587

IUPAC3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
SMILESCC(=O)C(N)Cc1cnc[nH]1.Cl.Cl
InChIInChI=1S/C7H11N3O.2ClH/c1-5(11)7(8)2-6-3-9-4-10-6;;/h3-4,7H,2,8H2,1H3,(H,9,10);2*1H
InChIKeyKEPBVLGVWNFSJG-UHFFFAOYSA-N
MW226.11 g/mol
LogP0.71
Rot. Bonds3

About 3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride

3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride (PubChem CID 45260587) has the molecular formula C7H13Cl2N3O and a molecular weight of 226.11 g/mol. Its IUPAC name is 3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
PubChem CID45260587
Molecular FormulaC7H13Cl2N3O
Molecular Weight226.11 g/mol
Exact Mass225.04
IUPAC Name3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
SMILESCC(=O)C(N)Cc1cnc[nH]1.Cl.Cl
InChIInChI=1S/C7H11N3O.2ClH/c1-5(11)7(8)2-6-3-9-4-10-6;;/h3-4,7H,2,8H2,1H3,(H,9,10);2*1H
InChIKeyKEPBVLGVWNFSJG-UHFFFAOYSA-N
XLogP0.71
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The IUPAC name of 3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride (CID 45260587) is 3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride.
What is the SMILES notation for 3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The canonical SMILES for 3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride is CC(=O)C(N)Cc1cnc[nH]1.Cl.Cl.
What is the InChIKey of 3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The InChIKey is KEPBVLGVWNFSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O.2ClH/c1-5(11)7(8)2-6-3-9-4-10-6;;/h3-4,7H,2,8H2,1H3,(H,9,10);2*1H.
What are the key properties of 3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride has a molecular weight of 226.11 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride is sourced from PubChem (CID 45260587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).