2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one

C13H21BrN4O — CID 66897429

IUPAC2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one
SMILESCC1CCN(C(=O)C(N)CCn2ccnc2Br)CC1
InChIInChI=1S/C13H21BrN4O/c1-10-2-6-17(7-3-10)12(19)11(15)4-8-18-9-5-16-13(18)14/h5,9-11H,2-4,6-8,15H2,1H3
InChIKeyAPKMXASMMWQKQX-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.62
Rot. Bonds4

About 2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one

2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one (PubChem CID 66897429) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one
PubChem CID66897429
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one
SMILESCC1CCN(C(=O)C(N)CCn2ccnc2Br)CC1
InChIInChI=1S/C13H21BrN4O/c1-10-2-6-17(7-3-10)12(19)11(15)4-8-18-9-5-16-13(18)14/h5,9-11H,2-4,6-8,15H2,1H3
InChIKeyAPKMXASMMWQKQX-UHFFFAOYSA-N
XLogP1.62
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one
CID 140570526
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one;hydrochloride
CID 66988526
(2S)-2-amino-1-(4-methylpiperidin-1-yl)butan-1-one
CID 79025031
2-amino-1-(4-methylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 24709913
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
2-amino-1-(4-methylazepan-1-yl)pentan-1-one;hydrochloride
CID 119307771
4-amino-3,5-dibromo-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509303
2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 143877504
(2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one
CID 103831654
2-amino-1-(4-methylazepan-1-yl)hexan-1-one
CID 63626506
2-amino-4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;ethane
CID 143898395
2-amino-4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 66997528

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one?
The IUPAC name of 2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one (CID 66897429) is 2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one is CC1CCN(C(=O)C(N)CCn2ccnc2Br)CC1.
What is the InChIKey of 2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one?
The InChIKey is APKMXASMMWQKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-10-2-6-17(7-3-10)12(19)11(15)4-8-18-9-5-16-13(18)14/h5,9-11H,2-4,6-8,15H2,1H3.
What are the key properties of 2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one?
2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one has a molecular weight of 329.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 66897429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).