1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole

C23H27N5O4 — CID 57285092

IUPAC1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole
SMILESO=[N+]([O-])c1cccc2ncn(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c12
InChIInChI=1S/C23H27N5O4/c29-28(30)20-5-3-4-19-23(20)27(17-24-19)9-2-1-8-25-10-12-26(13-11-25)18-6-7-21-22(16-18)32-15-14-31-21/h3-7,16-17H,1-2,8-15H2
InChIKeyQQYYVCQFZUNEMA-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.32
Rot. Bonds7

About 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole

1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole (PubChem CID 57285092) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole.

Molecular Properties

Compound Name1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole
PubChem CID57285092
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole
SMILESO=[N+]([O-])c1cccc2ncn(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c12
InChIInChI=1S/C23H27N5O4/c29-28(30)20-5-3-4-19-23(20)27(17-24-19)9-2-1-8-25-10-12-26(13-11-25)18-6-7-21-22(16-18)32-15-14-31-21/h3-7,16-17H,1-2,8-15H2
InChIKeyQQYYVCQFZUNEMA-UHFFFAOYSA-N
XLogP3.32
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazol-5-amine;1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-6-nitrobenzimidazole
CID 67856456
4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole
CID 67856390
1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole
CID 57264340
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile
CID 57176462
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine
CID 67856498
[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea
CID 69252666
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 46431875
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine
CID 98021183
3-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 60500907
3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1,2,3a,9a-tetrahydrobenzo[f]benzotriazole-4,9-dione
CID 130182079
2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
CID 130182380
N-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42389145

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole?
The IUPAC name of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole (CID 57285092) is 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole.
What is the SMILES notation for 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole?
The canonical SMILES for 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole is O=[N+]([O-])c1cccc2ncn(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c12.
What is the InChIKey of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole?
The InChIKey is QQYYVCQFZUNEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c29-28(30)20-5-3-4-19-23(20)27(17-24-19)9-2-1-8-25-10-12-26(13-11-25)18-6-7-21-22(16-18)32-15-14-31-21/h3-7,16-17H,1-2,8-15H2.
What are the key properties of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole?
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole has a molecular weight of 437.50 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole is sourced from PubChem (CID 57285092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).