1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one

C16H28N4O — CID 124569451

IUPAC1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
SMILESCC(C)c1nccn1CCC(=O)N1CCCC[C@H]1[C@@H](C)N
InChIInChI=1S/C16H28N4O/c1-12(2)16-18-8-11-19(16)10-7-15(21)20-9-5-4-6-14(20)13(3)17/h8,11-14H,4-7,9-10,17H2,1-3H3/t13-,14+/m1/s1
InChIKeyMORFSKRFSHHJFC-KGLIPLIRSA-N
MW292.43 g/mol
LogP2.12
Rot. Bonds5

About 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one

1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one (PubChem CID 124569451) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
PubChem CID124569451
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
SMILESCC(C)c1nccn1CCC(=O)N1CCCC[C@H]1[C@@H](C)N
InChIInChI=1S/C16H28N4O/c1-12(2)16-18-8-11-19(16)10-7-15(21)20-9-5-4-6-14(20)13(3)17/h8,11-14H,4-7,9-10,17H2,1-3H3/t13-,14+/m1/s1
InChIKeyMORFSKRFSHHJFC-KGLIPLIRSA-N
XLogP2.12
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 125008602
3-methyl-4-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-1,4-diazepan-2-one
CID 154754201
3-[3-[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124692808
4-[6-methyl-2-[(2S)-1-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]piperidin-2-yl]pyrimidin-4-yl]oxybenzamide
CID 125019851
4-[6-methyl-2-[(2R)-1-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]piperidin-2-yl]pyrimidin-4-yl]oxybenzamide
CID 125019852
1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 127246797
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
CID 119434511
1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456
1-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457
1-[2-(1-aminoethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 63255447
3-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 119435446
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 119437210

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one (CID 124569451) is 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one is CC(C)c1nccn1CCC(=O)N1CCCC[C@H]1[C@@H](C)N.
What is the InChIKey of 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one?
The InChIKey is MORFSKRFSHHJFC-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H28N4O/c1-12(2)16-18-8-11-19(16)10-7-15(21)20-9-5-4-6-14(20)13(3)17/h8,11-14H,4-7,9-10,17H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one?
1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one has a molecular weight of 292.43 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 124569451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).