5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one

C17H24N4O2 — CID 119651216

IUPAC5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
SMILESCNCC1CCCN1C(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H24N4O2/c1-18-11-13-5-3-9-21(13)16(22)6-2-4-12-7-8-14-15(10-12)20-17(23)19-14/h7-8,10,13,18H,2-6,9,11H2,1H3,(H2,19,20,23)
InChIKeyLUQWYDRAOWTBEN-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.39
Rot. Bonds6

About 5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one

5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 119651216) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID119651216
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
SMILESCNCC1CCCN1C(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H24N4O2/c1-18-11-13-5-3-9-21(13)16(22)6-2-4-12-7-8-14-15(10-12)20-17(23)19-14/h7-8,10,13,18H,2-6,9,11H2,1H3,(H2,19,20,23)
InChIKeyLUQWYDRAOWTBEN-UHFFFAOYSA-N
XLogP1.39
TPSA80.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 119370651
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
CID 124571200
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038
3-(3,4-dimethoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651867
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one;hydrochloride
CID 119651768
3-(4-chlorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119649112
3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651279
3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119649683
5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
CID 124590121
2-(3,4-dimethylphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484044
4-(2,5-dichlorothiophen-3-yl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119651775

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one (CID 119651216) is 5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one is CNCC1CCCN1C(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is LUQWYDRAOWTBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-18-11-13-5-3-9-21(13)16(22)6-2-4-12-7-8-14-15(10-12)20-17(23)19-14/h7-8,10,13,18H,2-6,9,11H2,1H3,(H2,19,20,23).
What are the key properties of 5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 316.40 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 119651216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).