3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one

C14H23N3O3 — CID 56912514

IUPAC3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESCCc1nccn1CCC(=O)N1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C14H23N3O3/c1-2-13-15-5-8-16(13)7-4-14(20)17-6-3-11(10-18)12(19)9-17/h5,8,11-12,18-19H,2-4,6-7,9-10H2,1H3/t11-,12-/m1/s1
InChIKeyZVSZHBANHXFIPT-VXGBXAGGSA-N
MW281.36 g/mol
LogP0.04
Rot. Bonds5

About 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one

3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 56912514) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
PubChem CID56912514
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESCCc1nccn1CCC(=O)N1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C14H23N3O3/c1-2-13-15-5-8-16(13)7-4-14(20)17-6-3-11(10-18)12(19)9-17/h5,8,11-12,18-19H,2-4,6-7,9-10H2,1H3/t11-,12-/m1/s1
InChIKeyZVSZHBANHXFIPT-VXGBXAGGSA-N
XLogP0.04
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

(1-methyl-1H-imidazol-2-yl)(piperidin-4-yl)methanol
CID 44721319
1-(4-(Dimethylamino)piperidin-1-yl)-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)propan-1-one, (S)-
CID 122546756
(1-methyl-1H-imidazol-2-yl){1-[(1-propyl-4-piperidinyl)acetyl]-4-piperidinyl}methanol
CID 72849022
{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
[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 110197507
(1R*,3S*)-7-[(2-ethyl-1H-imidazol-1-yl)acetyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 72890478
1-[2-(Hydroxymethyl)piperidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 4876348
1-[4-[[Methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol
CID 53616567
(2S)-1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1-oxo-2-propanol
CID 70732420
(2R)-1-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-1-oxo-2-propanol
CID 72890666

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one (CID 56912514) is 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one is CCc1nccn1CCC(=O)N1CC[C@H](CO)[C@H](O)C1.
What is the InChIKey of 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is ZVSZHBANHXFIPT-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-2-13-15-5-8-16(13)7-4-14(20)17-6-3-11(10-18)12(19)9-17/h5,8,11-12,18-19H,2-4,6-7,9-10H2,1H3/t11-,12-/m1/s1.
What are the key properties of 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 281.36 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 56912514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).