(3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone

C17H21ClN4O — CID 110117005

IUPAC(3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCN(C)Cc1cnc(C2CCN(C(=O)c3cccc(Cl)c3)C2)[nH]1
InChIInChI=1S/C17H21ClN4O/c1-21(2)11-15-9-19-16(20-15)13-6-7-22(10-13)17(23)12-4-3-5-14(18)8-12/h3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,19,20)
InChIKeyHMEULUBOYHDKOQ-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.75
Rot. Bonds4

About (3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone

(3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 110117005) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is (3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID110117005
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name(3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCN(C)Cc1cnc(C2CCN(C(=O)c3cccc(Cl)c3)C2)[nH]1
InChIInChI=1S/C17H21ClN4O/c1-21(2)11-15-9-19-16(20-15)13-6-7-22(10-13)17(23)12-4-3-5-14(18)8-12/h3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,19,20)
InChIKeyHMEULUBOYHDKOQ-UHFFFAOYSA-N
XLogP2.75
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone (CID 110117005) is (3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone is CN(C)Cc1cnc(C2CCN(C(=O)c3cccc(Cl)c3)C2)[nH]1.
What is the InChIKey of (3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is HMEULUBOYHDKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-21(2)11-15-9-19-16(20-15)13-6-7-22(10-13)17(23)12-4-3-5-14(18)8-12/h3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,19,20).
What are the key properties of (3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?
(3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 332.84 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110117005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).