1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone

C20H34N4O — CID 95135345

IUPAC1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone
SMILESCC(C)N1CCC(CC(=O)N2CCCC[C@@H]2CCn2ccnc2)CC1
InChIInChI=1S/C20H34N4O/c1-17(2)23-12-6-18(7-13-23)15-20(25)24-10-4-3-5-19(24)8-11-22-14-9-21-16-22/h9,14,16-19H,3-8,10-13,15H2,1-2H3/t19-/m1/s1
InChIKeyHNDVHJRXGWDOJW-LJQANCHMSA-N
MW346.52 g/mol
LogP3.16
Rot. Bonds6

About 1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone

1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone (PubChem CID 95135345) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone
PubChem CID95135345
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone
SMILESCC(C)N1CCC(CC(=O)N2CCCC[C@@H]2CCn2ccnc2)CC1
InChIInChI=1S/C20H34N4O/c1-17(2)23-12-6-18(7-13-23)15-20(25)24-10-4-3-5-19(24)8-11-22-14-9-21-16-22/h9,14,16-19H,3-8,10-13,15H2,1-2H3/t19-/m1/s1
InChIKeyHNDVHJRXGWDOJW-LJQANCHMSA-N
XLogP3.16
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone?
The IUPAC name of 1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone (CID 95135345) is 1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone is CC(C)N1CCC(CC(=O)N2CCCC[C@@H]2CCn2ccnc2)CC1.
What is the InChIKey of 1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone?
The InChIKey is HNDVHJRXGWDOJW-LJQANCHMSA-N. The full InChI is InChI=1S/C20H34N4O/c1-17(2)23-12-6-18(7-13-23)15-20(25)24-10-4-3-5-19(24)8-11-22-14-9-21-16-22/h9,14,16-19H,3-8,10-13,15H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone?
1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone has a molecular weight of 346.52 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone is sourced from PubChem (CID 95135345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).