3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

C19H32N4O2 — CID 70763005

IUPAC3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCCc1nccn1CCC(=O)N1C[C@H](CO)C[C@H](CN2CCCC2)C1
InChIInChI=1S/C19H32N4O2/c1-2-18-20-6-10-22(18)9-5-19(25)23-13-16(11-17(14-23)15-24)12-21-7-3-4-8-21/h6,10,16-17,24H,2-5,7-9,11-15H2,1H3/t16-,17-/m1/s1
InChIKeyIHWFQMPQMKHDEX-IAGOWNOFSA-N
MW348.49 g/mol
LogP1.39
Rot. Bonds7

About 3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 70763005) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID70763005
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCCc1nccn1CCC(=O)N1C[C@H](CO)C[C@H](CN2CCCC2)C1
InChIInChI=1S/C19H32N4O2/c1-2-18-20-6-10-22(18)9-5-19(25)23-13-16(11-17(14-23)15-24)12-21-7-3-4-8-21/h6,10,16-17,24H,2-5,7-9,11-15H2,1H3/t16-,17-/m1/s1
InChIKeyIHWFQMPQMKHDEX-IAGOWNOFSA-N
XLogP1.39
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 70763005) is 3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one is CCc1nccn1CCC(=O)N1C[C@H](CO)C[C@H](CN2CCCC2)C1.
What is the InChIKey of 3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is IHWFQMPQMKHDEX-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-2-18-20-6-10-22(18)9-5-19(25)23-13-16(11-17(14-23)15-24)12-21-7-3-4-8-21/h6,10,16-17,24H,2-5,7-9,11-15H2,1H3/t16-,17-/m1/s1.
What are the key properties of 3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?
3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 348.49 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70763005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).