1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid

C22H23N5O6 — CID 22906981

IUPAC1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.O=[N+]([O-])c1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIInChI=1S/C18H19N5O2.C4H4O4/c24-23(25)15-6-7-17-16(12-15)20-18(21-10-8-19-9-11-21)22(17)13-14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h1-7,12,19H,8-11,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCQNQULDHCBEXLB-WLHGVMLRSA-N
MW453.46 g/mol
LogP2.11
Rot. Bonds6

About 1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid

1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid (PubChem CID 22906981) has the molecular formula C22H23N5O6 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid
PubChem CID22906981
Molecular FormulaC22H23N5O6
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.O=[N+]([O-])c1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIInChI=1S/C18H19N5O2.C4H4O4/c24-23(25)15-6-7-17-16(12-15)20-18(21-10-8-19-9-11-21)22(17)13-14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h1-7,12,19H,8-11,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCQNQULDHCBEXLB-WLHGVMLRSA-N
XLogP2.11
TPSA150.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 170748666
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CID 177382440
2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid
CID 11653075
1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole
CID 71646483
9-benzyl-3,6-dinitrocarbazole
CID 5059102
6-nitro-2,3-di(piperazin-1-yl)quinoxaline
CID 5009613
1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole
CID 52935608
1-[(4-chlorophenyl)methyl]-2-(1,5-diazocan-1-yl)benzimidazole
CID 19957526
4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine
CID 69184969
2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one
CID 10230151
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 4843098
[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate
CID 110168643

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid?
The IUPAC name of 1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid (CID 22906981) is 1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid?
The canonical SMILES for 1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.O=[N+]([O-])c1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid?
The InChIKey is CQNQULDHCBEXLB-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H19N5O2.C4H4O4/c24-23(25)15-6-7-17-16(12-15)20-18(21-10-8-19-9-11-21)22(17)13-14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h1-7,12,19H,8-11,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid?
1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid has a molecular weight of 453.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole;(E)-but-2-enedioic acid is sourced from PubChem (CID 22906981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).