1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole

C23H28N4O3 — CID 57036607

IUPAC1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole
SMILESCOc1ccc2ncn(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C23H28N4O3/c1-28-19-4-5-20-21(16-19)27(17-24-20)8-2-7-25-9-11-26(12-10-25)18-3-6-22-23(15-18)30-14-13-29-22/h3-6,15-17H,2,7-14H2,1H3
InChIKeyUNZAIPXLEFFIRI-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.03
Rot. Bonds6

About 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole

1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole (PubChem CID 57036607) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole.

Molecular Properties

Compound Name1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole
PubChem CID57036607
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole
SMILESCOc1ccc2ncn(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C23H28N4O3/c1-28-19-4-5-20-21(16-19)27(17-24-20)8-2-7-25-9-11-26(12-10-25)18-3-6-22-23(15-18)30-14-13-29-22/h3-6,15-17H,2,7-14H2,1H3
InChIKeyUNZAIPXLEFFIRI-UHFFFAOYSA-N
XLogP3.03
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxybenzimidazole
CID 57264340
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
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
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile
CID 57176462
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-7-nitrobenzimidazole
CID 57285092
3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine
CID 67856424
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
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390316
6-methoxy-9-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]purine
CID 46903593
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine
CID 98021183
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]quinoxalin-2-one
CID 139617041
1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine
CID 3530598

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole?
The IUPAC name of 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole (CID 57036607) is 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole.
What is the SMILES notation for 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole?
The canonical SMILES for 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole is COc1ccc2ncn(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.
What is the InChIKey of 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole?
The InChIKey is UNZAIPXLEFFIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-28-19-4-5-20-21(16-19)27(17-24-20)8-2-7-25-9-11-26(12-10-25)18-3-6-22-23(15-18)30-14-13-29-22/h3-6,15-17H,2,7-14H2,1H3.
What are the key properties of 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole?
1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole has a molecular weight of 408.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxybenzimidazole is sourced from PubChem (CID 57036607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).