1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride

C22H34Cl2N4O — CID 119872621

IUPAC1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
SMILESCCn1c(C2CCCN2C(=O)CC(C)C2CCCNC2)nc2ccccc21.Cl.Cl
InChIInChI=1S/C22H32N4O.2ClH/c1-3-25-19-10-5-4-9-18(19)24-22(25)20-11-7-13-26(20)21(27)14-16(2)17-8-6-12-23-15-17;;/h4-5,9-10,16-17,20,23H,3,6-8,11-15H2,1-2H3;2*1H
InChIKeyIIUFYOUMDIBFRC-UHFFFAOYSA-N
MW441.45 g/mol
LogP4.59
Rot. Bonds5

About 1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride

1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride (PubChem CID 119872621) has the molecular formula C22H34Cl2N4O and a molecular weight of 441.45 g/mol. Its IUPAC name is 1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
PubChem CID119872621
Molecular FormulaC22H34Cl2N4O
Molecular Weight441.45 g/mol
Exact Mass440.21
IUPAC Name1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
SMILESCCn1c(C2CCCN2C(=O)CC(C)C2CCCNC2)nc2ccccc21.Cl.Cl
InChIInChI=1S/C22H32N4O.2ClH/c1-3-25-19-10-5-4-9-18(19)24-22(25)20-11-7-13-26(20)21(27)14-16(2)17-8-6-12-23-15-17;;/h4-5,9-10,16-17,20,23H,3,6-8,11-15H2,1-2H3;2*1H
InChIKeyIIUFYOUMDIBFRC-UHFFFAOYSA-N
XLogP4.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one;dihydrochloride
CID 119872639
1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119872644
N-(1-ethylbenzimidazol-2-yl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119678519
2-(cyclopropylmethylamino)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119872625
3-piperidin-3-yl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 81047905
2-cyclopentyloxy-1-[(2R)-2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95286829
1-[(2R)-2-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735820
4-[(2R)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 95278101
1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 42536555
1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 92721055
N,N-bis(2-methylpropyl)-2-[2-(1-propanoylpyrrolidin-2-yl)benzimidazol-1-yl]acetamide
CID 17027862
1-[(2R)-2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]ethanone
CID 124684087

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride (CID 119872621) is 1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride is CCn1c(C2CCCN2C(=O)CC(C)C2CCCNC2)nc2ccccc21.Cl.Cl.
What is the InChIKey of 1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The InChIKey is IIUFYOUMDIBFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O.2ClH/c1-3-25-19-10-5-4-9-18(19)24-22(25)20-11-7-13-26(20)21(27)14-16(2)17-8-6-12-23-15-17;;/h4-5,9-10,16-17,20,23H,3,6-8,11-15H2,1-2H3;2*1H.
What are the key properties of 1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride has a molecular weight of 441.45 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119872621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).