[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone

C13H22N4O2 — CID 110197507

IUPAC[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
SMILESCN(C)[C@@H]1CN(C(=O)c2nccn2C)CC[C@@H]1CO
InChIInChI=1S/C13H22N4O2/c1-15(2)11-8-17(6-4-10(11)9-18)13(19)12-14-5-7-16(12)3/h5,7,10-11,18H,4,6,8-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyQSNPXDNYKYPIGX-GHMZBOCLSA-N
MW266.34 g/mol
LogP-0.20
Rot. Bonds3

About [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone

[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone (PubChem CID 110197507) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
PubChem CID110197507
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
SMILESCN(C)[C@@H]1CN(C(=O)c2nccn2C)CC[C@@H]1CO
InChIInChI=1S/C13H22N4O2/c1-15(2)11-8-17(6-4-10(11)9-18)13(19)12-14-5-7-16(12)3/h5,7,10-11,18H,4,6,8-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyQSNPXDNYKYPIGX-GHMZBOCLSA-N
XLogP-0.20
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(3-methylbutyl)-2-piperazinyl]ethanol
CID 16189123
2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-isobutyl-2-piperazinyl}ethanol
CID 16187268
1-[4-[[3-Methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone
CID 56802163
(3S*,4R*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(hydroxymethyl)-3-piperidinol
CID 56912514
2-[Cyclopropyl(methyl)amino]-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone
CID 72141972
[1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)piperidin-4-yl]methanol
CID 72861188
{1-[(1-isopropyl-4-piperidinyl)carbonyl]-4-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanol
CID 72881062
1-(cyclopropylcarbonyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxamide
CID 72926706
2-[4-[(1-Ethylimidazol-2-yl)methyl]piperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 75369808
(1R*,3S*)-7-[(2-ethyl-1H-imidazol-1-yl)acetyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 72890478
[2-cyclobutyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](1-methyl-1H-imidazol-2-yl)methanone
CID 91922209
N,N-diethyl-2-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]acetamide
CID 70745834

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone (CID 110197507) is [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone is CN(C)[C@@H]1CN(C(=O)c2nccn2C)CC[C@@H]1CO.
What is the InChIKey of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is QSNPXDNYKYPIGX-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-15(2)11-8-17(6-4-10(11)9-18)13(19)12-14-5-7-16(12)3/h5,7,10-11,18H,4,6,8-9H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone?
[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 266.34 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 110197507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).