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

C17H24N4O2 — CID 124590121

IUPAC5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
SMILESC[C@H]1CN(C(=O)CCCc2ccc3[nH]c(=O)[nH]c3c2)C[C@H](C)N1
InChIInChI=1S/C17H24N4O2/c1-11-9-21(10-12(2)18-11)16(22)5-3-4-13-6-7-14-15(8-13)20-17(23)19-14/h6-8,11-12,18H,3-5,9-10H2,1-2H3,(H2,19,20,23)/t11-,12-/m0/s1
InChIKeyZASVCPXFEOTXQT-RYUDHWBXSA-N
MW316.40 g/mol
LogP1.39
Rot. Bonds4

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

5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 124590121) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID124590121
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
SMILESC[C@H]1CN(C(=O)CCCc2ccc3[nH]c(=O)[nH]c3c2)C[C@H](C)N1
InChIInChI=1S/C17H24N4O2/c1-11-9-21(10-12(2)18-11)16(22)5-3-4-13-6-7-14-15(8-13)20-17(23)19-14/h6-8,11-12,18H,3-5,9-10H2,1-2H3,(H2,19,20,23)/t11-,12-/m0/s1
InChIKeyZASVCPXFEOTXQT-RYUDHWBXSA-N
XLogP1.39
TPSA80.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one (CID 124590121) is 5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one is C[C@H]1CN(C(=O)CCCc2ccc3[nH]c(=O)[nH]c3c2)C[C@H](C)N1.
What is the InChIKey of 5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ZASVCPXFEOTXQT-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-11-9-21(10-12(2)18-11)16(22)5-3-4-13-6-7-14-15(8-13)20-17(23)19-14/h6-8,11-12,18H,3-5,9-10H2,1-2H3,(H2,19,20,23)/t11-,12-/m0/s1.
What are the key properties of 5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 316.40 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 124590121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).