5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one

C20H28N4O3 — CID 110801795

IUPAC5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1
InChIInChI=1S/C20H28N4O3/c1-5-14(6-2)18(25)23-9-11-24(12-10-23)19(26)15-7-8-16-17(13-15)22(4)20(27)21(16)3/h7-8,13-14H,5-6,9-12H2,1-4H3
InChIKeySKPDVYIRVBWENL-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.60
Rot. Bonds4

About 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one

5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 110801795) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID110801795
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1
InChIInChI=1S/C20H28N4O3/c1-5-14(6-2)18(25)23-9-11-24(12-10-23)19(26)15-7-8-16-17(13-15)22(4)20(27)21(16)3/h7-8,13-14H,5-6,9-12H2,1-4H3
InChIKeySKPDVYIRVBWENL-UHFFFAOYSA-N
XLogP1.60
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-5-[4-(2-methylpropanoyl)piperazine-1-carbonyl]benzimidazol-2-one
CID 110800287
2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110801799
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 110801759
2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110807659
5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534951
2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one
CID 110347131
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110801782
2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110399491
2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108545734
N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 32641762
1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110807635
5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one
CID 42157586

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one (CID 110801795) is 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one is CCC(CC)C(=O)N1CCN(C(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1.
What is the InChIKey of 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is SKPDVYIRVBWENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-5-14(6-2)18(25)23-9-11-24(12-10-23)19(26)15-7-8-16-17(13-15)22(4)20(27)21(16)3/h7-8,13-14H,5-6,9-12H2,1-4H3.
What are the key properties of 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one?
5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 372.47 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 110801795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).