(3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one

C14H24N4O2 — CID 122546756

IUPAC(3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCN(C)C1CCN(C(=O)C[C@H](O)c2nccn2C)CC1
InChIInChI=1S/C14H24N4O2/c1-16(2)11-4-7-18(8-5-11)13(20)10-12(19)14-15-6-9-17(14)3/h6,9,11-12,19H,4-5,7-8,10H2,1-3H3/t12-/m0/s1
InChIKeyQUTKDCYSTKFFEU-LBPRGKRZSA-N
MW280.37 g/mol
LogP0.40
Rot. Bonds4

About (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one

(3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one (PubChem CID 122546756) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one
PubChem CID122546756
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name(3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCN(C)C1CCN(C(=O)C[C@H](O)c2nccn2C)CC1
InChIInChI=1S/C14H24N4O2/c1-16(2)11-4-7-18(8-5-11)13(20)10-12(19)14-15-6-9-17(14)3/h6,9,11-12,19H,4-5,7-8,10H2,1-3H3/t12-/m0/s1
InChIKeyQUTKDCYSTKFFEU-LBPRGKRZSA-N
XLogP0.40
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(Dimethylamino)-1-piperidinyl]-3-(1-methyl-1H-imidazol-2-yl)-1-propanone
CID 71738795
(3S*,4R*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(hydroxymethyl)-3-piperidinol
CID 56912514
{1-[(1-isopropyl-4-piperidinyl)carbonyl]-4-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanol
CID 72881062
{1-[(1-isopropyl-4-piperidinyl)acetyl]-4-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanol
CID 72890404
1-(cyclopropylcarbonyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxamide
CID 72926706
1-(4-Acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one
CID 47020023
(2R)-1-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-1-oxo-2-propanol
CID 72890666
1-[4-(Dimethylamino)piperidin-1-yl]-3-[1-(2-fluoroethyl)imidazol-2-yl]propan-1-one
CID 71766980
1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
CID 122546687
(3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
CID 122546688
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
CID 122546691
1-[(3R)-3-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
CID 122546692

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one?
The IUPAC name of (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one (CID 122546756) is (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one.
What is the SMILES notation for (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one?
The canonical SMILES for (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one is CN(C)C1CCN(C(=O)C[C@H](O)c2nccn2C)CC1.
What is the InChIKey of (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one?
The InChIKey is QUTKDCYSTKFFEU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-16(2)11-4-7-18(8-5-11)13(20)10-12(19)14-15-6-9-17(14)3/h6,9,11-12,19H,4-5,7-8,10H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one?
(3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one has a molecular weight of 280.37 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 122546756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).