5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one

C18H25N5O4 — CID 2957998

IUPAC5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)C(C)(C)C)CC3)cc21
InChIInChI=1S/C18H25N5O4/c1-18(2,3)16(24)22-8-6-21(7-9-22)14-10-12-13(11-15(14)23(26)27)20(5)17(25)19(12)4/h10-11H,6-9H2,1-5H3
InChIKeyOWBXPGOBZCHFBH-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.48
Rot. Bonds2

About 5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one

5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one (PubChem CID 2957998) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
PubChem CID2957998
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)C(C)(C)C)CC3)cc21
InChIInChI=1S/C18H25N5O4/c1-18(2,3)16(24)22-8-6-21(7-9-22)14-10-12-13(11-15(14)23(26)27)20(5)17(25)19(12)4/h10-11H,6-9H2,1-5H3
InChIKeyOWBXPGOBZCHFBH-UHFFFAOYSA-N
XLogP1.48
TPSA93.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The IUPAC name of 5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one (CID 2957998) is 5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The canonical SMILES for 5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one is Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)C(C)(C)C)CC3)cc21.
What is the InChIKey of 5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The InChIKey is OWBXPGOBZCHFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-18(2,3)16(24)22-8-6-21(7-9-22)14-10-12-13(11-15(14)23(26)27)20(5)17(25)19(12)4/h10-11H,6-9H2,1-5H3.
What are the key properties of 5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one has a molecular weight of 375.43 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one is sourced from PubChem (CID 2957998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).