1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone

C19H23N5O — CID 124974580

IUPAC1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
SMILESCc1cn(C)c([C@H]2CCN(C(=O)Cn3c(C)nc4ccccc43)C2)n1
InChIInChI=1S/C19H23N5O/c1-13-10-22(3)19(20-13)15-8-9-23(11-15)18(25)12-24-14(2)21-16-6-4-5-7-17(16)24/h4-7,10,15H,8-9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyKRRMILCVURAKHM-HNNXBMFYSA-N
MW337.43 g/mol
LogP2.40
Rot. Bonds3

About 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone

1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (PubChem CID 124974580) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
PubChem CID124974580
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
SMILESCc1cn(C)c([C@H]2CCN(C(=O)Cn3c(C)nc4ccccc43)C2)n1
InChIInChI=1S/C19H23N5O/c1-13-10-22(3)19(20-13)15-8-9-23(11-15)18(25)12-24-14(2)21-16-6-4-5-7-17(16)24/h4-7,10,15H,8-9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyKRRMILCVURAKHM-HNNXBMFYSA-N
XLogP2.40
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 124959107
3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 124951963
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 110259340
2-(2-methylbenzimidazol-1-yl)-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 175652470
2-(2-methylbenzimidazol-1-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128988223
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 119540436
3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 124940441
1-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-naphthalen-2-ylethanone
CID 125013817
3-[2-[3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 110104871
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 124977730
2-[1-[2-(2-methylbenzimidazol-1-yl)acetyl]piperidin-4-yl]acetamide
CID 131963219
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;dihydrochloride
CID 119518883

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (CID 124974580) is 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is Cc1cn(C)c([C@H]2CCN(C(=O)Cn3c(C)nc4ccccc43)C2)n1.
What is the InChIKey of 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
The InChIKey is KRRMILCVURAKHM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-13-10-22(3)19(20-13)15-8-9-23(11-15)18(25)12-24-14(2)21-16-6-4-5-7-17(16)24/h4-7,10,15H,8-9,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone has a molecular weight of 337.43 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 124974580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).