2-amino-1-[1-(1H-imidazol-2-yl)cyclohexa-2,4-dien-1-yl]butan-1-one;dihydrochloride

C13H19Cl2N3O — CID 23199472

IUPAC2-amino-1-[1-(1H-imidazol-2-yl)cyclohexa-2,4-dien-1-yl]butan-1-one;dihydrochloride
SMILESCCC(N)C(=O)C1(c2ncc[nH]2)C=CC=CC1.Cl.Cl
InChIInChI=1S/C13H17N3O.2ClH/c1-2-10(14)11(17)13(6-4-3-5-7-13)12-15-8-9-16-12;;/h3-6,8-10H,2,7,14H2,1H3,(H,15,16);2*1H
InChIKeyJJFAWDSFPQTQBM-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.31
Rot. Bonds4

About 2-amino-1-[1-(1H-imidazol-2-yl)cyclohexa-2,4-dien-1-yl]butan-1-one;dihydrochloride

2-amino-1-[1-(1H-imidazol-2-yl)cyclohexa-2,4-dien-1-yl]butan-1-one;dihydrochloride (PubChem CID 23199472) has the molecular formula C13H19Cl2N3O and a molecular weight of 304.22 g/mol. Its IUPAC name is 2-amino-1-[1-(1H-imidazol-2-yl)cyclohexa-2,4-dien-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[1-(1H-imidazol-2-yl)cyclohexa-2,4-dien-1-yl]butan-1-one;dihydrochloride
PubChem CID23199472
Molecular FormulaC13H19Cl2N3O
Molecular Weight304.22 g/mol
Exact Mass303.09
IUPAC Name2-amino-1-[1-(1H-imidazol-2-yl)cyclohexa-2,4-dien-1-yl]butan-1-one;dihydrochloride
SMILESCCC(N)C(=O)C1(c2ncc[nH]2)C=CC=CC1.Cl.Cl
InChIInChI=1S/C13H17N3O.2ClH/c1-2-10(14)11(17)13(6-4-3-5-7-13)12-15-8-9-16-12;;/h3-6,8-10H,2,7,14H2,1H3,(H,15,16);2*1H
InChIKeyJJFAWDSFPQTQBM-UHFFFAOYSA-N
XLogP2.31
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[1-(1H-imidazol-2-yl)cyclohexa-2,4-dien-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 2-amino-1-[1-(1H-imidazol-2-yl)cyclohexa-2,4-dien-1-yl]butan-1-one;dihydrochloride (CID 23199472) is 2-amino-1-[1-(1H-imidazol-2-yl)cyclohexa-2,4-dien-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-1-[1-(1H-imidazol-2-yl)cyclohexa-2,4-dien-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-1-[1-(1H-imidazol-2-yl)cyclohexa-2,4-dien-1-yl]butan-1-one;dihydrochloride is CCC(N)C(=O)C1(c2ncc[nH]2)C=CC=CC1.Cl.Cl.
What is the InChIKey of 2-amino-1-[1-(1H-imidazol-2-yl)cyclohexa-2,4-dien-1-yl]butan-1-one;dihydrochloride?
The InChIKey is JJFAWDSFPQTQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.2ClH/c1-2-10(14)11(17)13(6-4-3-5-7-13)12-15-8-9-16-12;;/h3-6,8-10H,2,7,14H2,1H3,(H,15,16);2*1H.
What are the key properties of 2-amino-1-[1-(1H-imidazol-2-yl)cyclohexa-2,4-dien-1-yl]butan-1-one;dihydrochloride?
2-amino-1-[1-(1H-imidazol-2-yl)cyclohexa-2,4-dien-1-yl]butan-1-one;dihydrochloride has a molecular weight of 304.22 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[1-(1H-imidazol-2-yl)cyclohexa-2,4-dien-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 23199472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).