1-[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]-5-nitrobenzimidazole

C46H56N10O6 — CID 67856426

IUPAC1-[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]-5-nitrobenzimidazole
SMILESNc1ccc2c(c1)ncn2CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1.O=[N+]([O-])c1ccc2c(c1)ncn2CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H27N5O4.C23H29N5O2/c29-28(30)19-3-5-21-20(15-19)24-17-27(21)8-2-1-7-25-9-11-26(12-10-25)18-4-6-22-23(16-18)32-14-13-31-22;24-18-3-5-21-20(15-18)25-17-28(21)8-2-1-7-26-9-11-27(12-10-26)19-4-6-22-23(16-19)30-14-13-29-22/h3-6,15-17H,1-2,7-14H2;3-6,15-17H,1-2,7-14,24H2
InChIKeyLTFGAXGRANNKQI-UHFFFAOYSA-N
MW845.02 g/mol
LogP6.31
Rot. Bonds13

About 1-[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]-5-nitrobenzimidazole

1-[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]-5-nitrobenzimidazole (PubChem CID 67856426) has the molecular formula C46H56N10O6 and a molecular weight of 845.02 g/mol. Its IUPAC name is 1-[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]-5-nitrobenzimidazole.

Molecular Properties

Compound Name1-[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]-5-nitrobenzimidazole
PubChem CID67856426
Molecular FormulaC46H56N10O6
Molecular Weight845.02 g/mol
Exact Mass844.44
IUPAC Name1-[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]-5-nitrobenzimidazole
SMILESNc1ccc2c(c1)ncn2CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1.O=[N+]([O-])c1ccc2c(c1)ncn2CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H27N5O4.C23H29N5O2/c29-28(30)19-3-5-21-20(15-19)24-17-27(21)8-2-1-7-25-9-11-26(12-10-25)18-4-6-22-23(16-18)32-14-13-31-22;24-18-3-5-21-20(15-18)25-17-28(21)8-2-1-7-26-9-11-27(12-10-26)19-4-6-22-23(16-19)30-14-13-29-22/h3-6,15-17H,1-2,7-14H2;3-6,15-17H,1-2,7-14,24H2
InChIKeyLTFGAXGRANNKQI-UHFFFAOYSA-N
XLogP6.31
TPSA154.68 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.02
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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': 'aniline', '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]benzimidazol-5-amine;1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-nitrobenzimidazole?
The IUPAC name of 1-[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]-5-nitrobenzimidazole (CID 67856426) is 1-[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]-5-nitrobenzimidazole.
What is the SMILES notation for 1-[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]-5-nitrobenzimidazole?
The canonical SMILES for 1-[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]-5-nitrobenzimidazole is Nc1ccc2c(c1)ncn2CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1.O=[N+]([O-])c1ccc2c(c1)ncn2CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[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]-5-nitrobenzimidazole?
The InChIKey is LTFGAXGRANNKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4.C23H29N5O2/c29-28(30)19-3-5-21-20(15-19)24-17-27(21)8-2-1-7-25-9-11-26(12-10-25)18-4-6-22-23(16-18)32-14-13-31-22;24-18-3-5-21-20(15-18)25-17-28(21)8-2-1-7-26-9-11-27(12-10-26)19-4-6-22-23(16-19)30-14-13-29-22/h3-6,15-17H,1-2,7-14H2;3-6,15-17H,1-2,7-14,24H2.
What are the key properties of 1-[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]-5-nitrobenzimidazole?
1-[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]-5-nitrobenzimidazole has a molecular weight of 845.02 g/mol, XLogP of 6.31, 13 rotatable bonds, 1 hydrogen bond donors, and 15 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]benzimidazol-5-amine;1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-nitrobenzimidazole is sourced from PubChem (CID 67856426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).