5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one

C16H22N4O2 — CID 124571200

IUPAC5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
SMILESC[C@H]1CNCCN1C(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H22N4O2/c1-11-10-17-7-8-20(11)15(21)4-2-3-12-5-6-13-14(9-12)19-16(22)18-13/h5-6,9,11,17H,2-4,7-8,10H2,1H3,(H2,18,19,22)/t11-/m0/s1
InChIKeyZJPCCHUDMBDWRK-NSHDSACASA-N
MW302.38 g/mol
LogP1.00
Rot. Bonds4

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

5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 124571200) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID124571200
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
SMILESC[C@H]1CNCCN1C(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H22N4O2/c1-11-10-17-7-8-20(11)15(21)4-2-3-12-5-6-13-14(9-12)19-16(22)18-13/h5-6,9,11,17H,2-4,7-8,10H2,1H3,(H2,18,19,22)/t11-/m0/s1
InChIKeyZJPCCHUDMBDWRK-NSHDSACASA-N
XLogP1.00
TPSA80.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
CID 120803473
5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
CID 124590121
(2R)-1-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 119370651
3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane
CID 145342003
5-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
CID 119651216
3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 82705117
3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 94993777
5,5-dimethyl-1-(2-methylpiperazin-1-yl)hexan-1-one
CID 115273038
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 82705101
3-(3-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297475
5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
CID 102556880
1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one
CID 119471180

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one (CID 124571200) is 5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one is C[C@H]1CNCCN1C(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ZJPCCHUDMBDWRK-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N4O2/c1-11-10-17-7-8-20(11)15(21)4-2-3-12-5-6-13-14(9-12)19-16(22)18-13/h5-6,9,11,17H,2-4,7-8,10H2,1H3,(H2,18,19,22)/t11-/m0/s1.
What are the key properties of 5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 302.38 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 124571200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).