4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one

C14H21N3O — CID 116881329

IUPAC4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one
SMILESCN1CCC(c2cnc(C3CCC(=O)CC3)[nH]2)C1
InChIInChI=1S/C14H21N3O/c1-17-7-6-11(9-17)13-8-15-14(16-13)10-2-4-12(18)5-3-10/h8,10-11H,2-7,9H2,1H3,(H,15,16)
InChIKeyZSZVBMRSLDEXSF-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.06
Rot. Bonds2

About 4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one

4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one (PubChem CID 116881329) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one
PubChem CID116881329
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one
SMILESCN1CCC(c2cnc(C3CCC(=O)CC3)[nH]2)C1
InChIInChI=1S/C14H21N3O/c1-17-7-6-11(9-17)13-8-15-14(16-13)10-2-4-12(18)5-3-10/h8,10-11H,2-7,9H2,1H3,(H,15,16)
InChIKeyZSZVBMRSLDEXSF-UHFFFAOYSA-N
XLogP2.06
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one?
The IUPAC name of 4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one (CID 116881329) is 4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one?
The canonical SMILES for 4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one is CN1CCC(c2cnc(C3CCC(=O)CC3)[nH]2)C1.
What is the InChIKey of 4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one?
The InChIKey is ZSZVBMRSLDEXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-17-7-6-11(9-17)13-8-15-14(16-13)10-2-4-12(18)5-3-10/h8,10-11H,2-7,9H2,1H3,(H,15,16).
What are the key properties of 4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one?
4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one has a molecular weight of 247.34 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-methylpyrrolidin-3-yl)-1H-imidazol-2-yl]cyclohexan-1-one is sourced from PubChem (CID 116881329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).