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

C20H20ClN5O4 — CID 2955935

IUPAC5-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc21
InChIInChI=1S/C20H20ClN5O4/c1-22-15-11-17(18(26(29)30)12-16(15)23(2)20(22)28)24-7-9-25(10-8-24)19(27)13-3-5-14(21)6-4-13/h3-6,11-12H,7-10H2,1-2H3
InChIKeyYIWWMBNFTSXNNW-UHFFFAOYSA-N
MW429.86 g/mol
LogP2.40
Rot. Bonds3

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

5-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one (PubChem CID 2955935) has the molecular formula C20H20ClN5O4 and a molecular weight of 429.86 g/mol. Its IUPAC name is 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
PubChem CID2955935
Molecular FormulaC20H20ClN5O4
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name5-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc21
InChIInChI=1S/C20H20ClN5O4/c1-22-15-11-17(18(26(29)30)12-16(15)23(2)20(22)28)24-7-9-25(10-8-24)19(27)13-3-5-14(21)6-4-13/h3-6,11-12H,7-10H2,1-2H3
InChIKeyYIWWMBNFTSXNNW-UHFFFAOYSA-N
XLogP2.40
TPSA93.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 52.40
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-(4-chlorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The IUPAC name of 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one (CID 2955935) is 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The canonical SMILES for 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one is Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc21.
What is the InChIKey of 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The InChIKey is YIWWMBNFTSXNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O4/c1-22-15-11-17(18(26(29)30)12-16(15)23(2)20(22)28)24-7-9-25(10-8-24)19(27)13-3-5-14(21)6-4-13/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
5-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one has a molecular weight of 429.86 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one is sourced from PubChem (CID 2955935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).