3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride

C23H28ClN3O3 — CID 171667449

IUPAC3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)C(C)Cn2cnc3ccccc32)c1.Cl
InChIInChI=1S/C23H27N3O3.ClH/c1-16(14-25-15-24-19-7-4-5-8-21(19)25)23(27)26-12-6-9-20(26)18-13-17(28-2)10-11-22(18)29-3;/h4-5,7-8,10-11,13,15-16,20H,6,9,12,14H2,1-3H3;1H
InChIKeyMKZFIWHYIRIVMQ-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.48
Rot. Bonds6

About 3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride

3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride (PubChem CID 171667449) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
PubChem CID171667449
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)C(C)Cn2cnc3ccccc32)c1.Cl
InChIInChI=1S/C23H27N3O3.ClH/c1-16(14-25-15-24-19-7-4-5-8-21(19)25)23(27)26-12-6-9-20(26)18-13-17(28-2)10-11-22(18)29-3;/h4-5,7-8,10-11,13,15-16,20H,6,9,12,14H2,1-3H3;1H
InChIKeyMKZFIWHYIRIVMQ-UHFFFAOYSA-N
XLogP4.48
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 24684913
(2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 92596316
(2R)-3-(benzimidazol-1-yl)-1-[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 92582371
1-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 51318852
1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole
CID 135098174
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
(3S)-3-(benzotriazol-1-yl)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 92581747
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119771470
3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 29364445
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 34666626
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8840927

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride (CID 171667449) is 3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride is COc1ccc(OC)c(C2CCCN2C(=O)C(C)Cn2cnc3ccccc32)c1.Cl.
What is the InChIKey of 3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride?
The InChIKey is MKZFIWHYIRIVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3.ClH/c1-16(14-25-15-24-19-7-4-5-8-21(19)25)23(27)26-12-6-9-20(26)18-13-17(28-2)10-11-22(18)29-3;/h4-5,7-8,10-11,13,15-16,20H,6,9,12,14H2,1-3H3;1H.
What are the key properties of 3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride?
3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride has a molecular weight of 429.95 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 171667449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).