1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone

C17H20ClN3O — CID 154783014

IUPAC1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone
SMILESCC1(C)C(c2ccccc2Cl)CCN1C(=O)Cc1cnc[nH]1
InChIInChI=1S/C17H20ClN3O/c1-17(2)14(13-5-3-4-6-15(13)18)7-8-21(17)16(22)9-12-10-19-11-20-12/h3-6,10-11,14H,7-9H2,1-2H3,(H,19,20)
InChIKeySYHOORBDXRPFLT-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.40
Rot. Bonds3

About 1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone

1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone (PubChem CID 154783014) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone
PubChem CID154783014
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone
SMILESCC1(C)C(c2ccccc2Cl)CCN1C(=O)Cc1cnc[nH]1
InChIInChI=1S/C17H20ClN3O/c1-17(2)14(13-5-3-4-6-15(13)18)7-8-21(17)16(22)9-12-10-19-11-20-12/h3-6,10-11,14H,7-9H2,1-2H3,(H,19,20)
InChIKeySYHOORBDXRPFLT-UHFFFAOYSA-N
XLogP3.40
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone?
The IUPAC name of 1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone (CID 154783014) is 1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone?
The canonical SMILES for 1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone is CC1(C)C(c2ccccc2Cl)CCN1C(=O)Cc1cnc[nH]1.
What is the InChIKey of 1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone?
The InChIKey is SYHOORBDXRPFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-17(2)14(13-5-3-4-6-15(13)18)7-8-21(17)16(22)9-12-10-19-11-20-12/h3-6,10-11,14H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone?
1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone has a molecular weight of 317.82 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-(1H-imidazol-5-yl)ethanone is sourced from PubChem (CID 154783014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).