3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride

C15H21ClN4O2 — CID 119651884

IUPAC3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride
SMILESCNCC1CCCN1C(=O)Cn1c(=O)[nH]c2ccccc21.Cl
InChIInChI=1S/C15H20N4O2.ClH/c1-16-9-11-5-4-8-18(11)14(20)10-19-13-7-3-2-6-12(13)17-15(19)21;/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,17,21);1H
InChIKeyLLUPLMXWUJWVPT-UHFFFAOYSA-N
MW324.81 g/mol
LogP0.96
Rot. Bonds4

About 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride

3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride (PubChem CID 119651884) has the molecular formula C15H21ClN4O2 and a molecular weight of 324.81 g/mol. Its IUPAC name is 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride
PubChem CID119651884
Molecular FormulaC15H21ClN4O2
Molecular Weight324.81 g/mol
Exact Mass324.14
IUPAC Name3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride
SMILESCNCC1CCCN1C(=O)Cn1c(=O)[nH]c2ccccc21.Cl
InChIInChI=1S/C15H20N4O2.ClH/c1-16-9-11-5-4-8-18(11)14(20)10-19-13-7-3-2-6-12(13)17-15(19)21;/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,17,21);1H
InChIKeyLLUPLMXWUJWVPT-UHFFFAOYSA-N
XLogP0.96
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 119651054
3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 119651055
3-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride
CID 119469480
3-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 119469481
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 119650372
1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]quinolin-4-one;hydrochloride
CID 119650725
3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 138996391
2-(1H-indol-3-yl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 115316334
3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride
CID 119650021
3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-6-fluoro-1H-benzimidazol-2-one
CID 113195404
3-ethyl-7-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-quinazoline-2,4-dione
CID 119649230
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride?
The IUPAC name of 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride (CID 119651884) is 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride?
The canonical SMILES for 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride is CNCC1CCCN1C(=O)Cn1c(=O)[nH]c2ccccc21.Cl.
What is the InChIKey of 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride?
The InChIKey is LLUPLMXWUJWVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2.ClH/c1-16-9-11-5-4-8-18(11)14(20)10-19-13-7-3-2-6-12(13)17-15(19)21;/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,17,21);1H.
What are the key properties of 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride?
3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride has a molecular weight of 324.81 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 119651884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).