2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one

C13H22N4O — CID 110481474

IUPAC2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(N)C(=O)N1CCC(c2ncc[nH]2)CC1
InChIInChI=1S/C13H22N4O/c1-9(2)11(14)13(18)17-7-3-10(4-8-17)12-15-5-6-16-12/h5-6,9-11H,3-4,7-8,14H2,1-2H3,(H,15,16)
InChIKeyCCCWNHPXWJHEON-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.10
Rot. Bonds3

About 2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one

2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 110481474) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one
PubChem CID110481474
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(N)C(=O)N1CCC(c2ncc[nH]2)CC1
InChIInChI=1S/C13H22N4O/c1-9(2)11(14)13(18)17-7-3-10(4-8-17)12-15-5-6-16-12/h5-6,9-11H,3-4,7-8,14H2,1-2H3,(H,15,16)
InChIKeyCCCWNHPXWJHEON-UHFFFAOYSA-N
XLogP1.10
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-4-methylpentan-1-one
CID 110482490
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2,2-diphenylethanone
CID 110725800
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 70731117
[4-(1H-imidazol-2-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
CID 74242488
(E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one
CID 110470223
(2S)-2-amino-3-methyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 61165041
3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 110480830
[4-(1H-imidazol-2-yl)piperidin-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone
CID 70749250
2-amino-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-methylbutan-1-one
CID 110481433
4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methylimidazolidin-2-one
CID 70773690
N-(2,2-dimethylpropyl)-4-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 110748389
5-[4-(1H-imidazol-2-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 110482691

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one (CID 110481474) is 2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one is CC(C)C(N)C(=O)N1CCC(c2ncc[nH]2)CC1.
What is the InChIKey of 2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is CCCWNHPXWJHEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-9(2)11(14)13(18)17-7-3-10(4-8-17)12-15-5-6-16-12/h5-6,9-11H,3-4,7-8,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one?
2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 250.35 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110481474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).