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

C23H27N5O4 — CID 57256237

IUPAC1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-4-nitrobenzimidazole
SMILESO=[N+]([O-])c1cccc2c1ncn2CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H27N5O4/c29-28(30)20-5-3-4-19-23(20)24-17-27(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
InChIKeyXXWZATIWMVHBDO-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]-4-nitrobenzimidazole

1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-4-nitrobenzimidazole (PubChem CID 57256237) 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]-4-nitrobenzimidazole.

Molecular Properties

Compound Name1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-4-nitrobenzimidazole
PubChem CID57256237
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]-4-nitrobenzimidazole
SMILESO=[N+]([O-])c1cccc2c1ncn2CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H27N5O4/c29-28(30)20-5-3-4-19-23(20)24-17-27(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
InChIKeyXXWZATIWMVHBDO-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-4-nitrobenzimidazole?
The IUPAC name of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-4-nitrobenzimidazole (CID 57256237) is 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-4-nitrobenzimidazole.
What is the SMILES notation for 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-4-nitrobenzimidazole?
The canonical SMILES for 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-4-nitrobenzimidazole is O=[N+]([O-])c1cccc2c1ncn2CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-4-nitrobenzimidazole?
The InChIKey is XXWZATIWMVHBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c29-28(30)20-5-3-4-19-23(20)24-17-27(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]-4-nitrobenzimidazole?
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-4-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]-4-nitrobenzimidazole is sourced from PubChem (CID 57256237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).