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

C46H56N10O6 — CID 67856456

IUPAC3-[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
SMILESNc1ccc2ncn(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.O=[N+]([O-])c1ccc2ncn(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C23H27N5O4.C23H29N5O2/c29-28(30)19-3-5-20-21(15-19)27(17-24-20)8-2-1-7-25-9-11-26(12-10-25)18-4-6-22-23(16-18)32-14-13-31-22;24-18-3-5-20-21(15-18)28(17-25-20)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
InChIKeyUWWMQPAEMGPFEO-UHFFFAOYSA-N
MW845.02 g/mol
LogP6.31
Rot. Bonds13

About 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

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 (PubChem CID 67856456) has the molecular formula C46H56N10O6 and a molecular weight of 845.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID67856456
Molecular FormulaC46H56N10O6
Molecular Weight845.02 g/mol
Exact Mass844.44
IUPAC Name3-[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
SMILESNc1ccc2ncn(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.O=[N+]([O-])c1ccc2ncn(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C23H27N5O4.C23H29N5O2/c29-28(30)19-3-5-20-21(15-19)27(17-24-20)8-2-1-7-25-9-11-26(12-10-25)18-4-6-22-23(16-18)32-14-13-31-22;24-18-3-5-20-21(15-18)28(17-25-20)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
InChIKeyUWWMQPAEMGPFEO-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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccc2ncn(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.O=[N+]([O-])c1ccc2ncn(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.
What is the InChIKey of 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?
The InChIKey is UWWMQPAEMGPFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4.C23H29N5O2/c29-28(30)19-3-5-20-21(15-19)27(17-24-20)8-2-1-7-25-9-11-26(12-10-25)18-4-6-22-23(16-18)32-14-13-31-22;24-18-3-5-20-21(15-18)28(17-25-20)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 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?
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 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 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 is sourced from PubChem (CID 67856456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).