3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylimidazol-2-yl)butan-1-one

C16H26N4O2 — CID 158996050

IUPAC3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylimidazol-2-yl)butan-1-one
SMILESCC(CC(=O)c1nccn1C)C1CCN(C(=O)[C@H](C)N)CC1
InChIInChI=1S/C16H26N4O2/c1-11(10-14(21)15-18-6-9-19(15)3)13-4-7-20(8-5-13)16(22)12(2)17/h6,9,11-13H,4-5,7-8,10,17H2,1-3H3/t11?,12-/m0/s1
InChIKeyJQTFNNUMDOYFAJ-KIYNQFGBSA-N
MW306.41 g/mol
LogP1.21
Rot. Bonds5

About 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylimidazol-2-yl)butan-1-one

3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylimidazol-2-yl)butan-1-one (PubChem CID 158996050) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylimidazol-2-yl)butan-1-one.

Molecular Properties

Compound Name3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylimidazol-2-yl)butan-1-one
PubChem CID158996050
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylimidazol-2-yl)butan-1-one
SMILESCC(CC(=O)c1nccn1C)C1CCN(C(=O)[C@H](C)N)CC1
InChIInChI=1S/C16H26N4O2/c1-11(10-14(21)15-18-6-9-19(15)3)13-4-7-20(8-5-13)16(22)12(2)17/h6,9,11-13H,4-5,7-8,10,17H2,1-3H3/t11?,12-/m0/s1
InChIKeyJQTFNNUMDOYFAJ-KIYNQFGBSA-N
XLogP1.21
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylpyrazol-3-yl)butan-1-one
CID 160603771
3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-pyrazin-2-ylbutan-1-one
CID 159889449
3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(4-amino-3-pyridinyl)butan-1-one
CID 159740350
4-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-imidazol-1-ylpentan-2-one
CID 147903120
3-[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]-1-(5-cyclopropylfuran-3-yl)butan-1-one
CID 158448684
(2R)-2-amino-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 120872894
5-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]butanoyl]-1,3-dihydroinden-2-one
CID 152901113
4-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(4-fluorophenyl)pentan-2-one
CID 147207500
(2R)-2-amino-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 120992898
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 114960513
1-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-(1-methylimidazol-2-yl)propane-1,3-dione
CID 122546761
2-cyclopropyl-1-(1-methylimidazol-2-yl)propan-1-one
CID 114972982

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylimidazol-2-yl)butan-1-one?
The IUPAC name of 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylimidazol-2-yl)butan-1-one (CID 158996050) is 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylimidazol-2-yl)butan-1-one.
What is the SMILES notation for 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylimidazol-2-yl)butan-1-one?
The canonical SMILES for 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylimidazol-2-yl)butan-1-one is CC(CC(=O)c1nccn1C)C1CCN(C(=O)[C@H](C)N)CC1.
What is the InChIKey of 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylimidazol-2-yl)butan-1-one?
The InChIKey is JQTFNNUMDOYFAJ-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-11(10-14(21)15-18-6-9-19(15)3)13-4-7-20(8-5-13)16(22)12(2)17/h6,9,11-13H,4-5,7-8,10,17H2,1-3H3/t11?,12-/m0/s1.
What are the key properties of 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylimidazol-2-yl)butan-1-one?
3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylimidazol-2-yl)butan-1-one has a molecular weight of 306.41 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1-methylimidazol-2-yl)butan-1-one is sourced from PubChem (CID 158996050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).