2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole

C22H26N4O3 — CID 86892533

IUPAC2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole
SMILESc1ccc2[nH]c(N3CCCN(CCCOc4ccc5c(c4)OCO5)CC3)nc2c1
InChIInChI=1S/C22H26N4O3/c1-2-6-19-18(5-1)23-22(24-19)26-11-3-9-25(12-13-26)10-4-14-27-17-7-8-20-21(15-17)29-16-28-20/h1-2,5-8,15H,3-4,9-14,16H2,(H,23,24)
InChIKeyJJOQQTDVCAZMLJ-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.27
Rot. Bonds6

About 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole

2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole (PubChem CID 86892533) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole
PubChem CID86892533
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole
SMILESc1ccc2[nH]c(N3CCCN(CCCOc4ccc5c(c4)OCO5)CC3)nc2c1
InChIInChI=1S/C22H26N4O3/c1-2-6-19-18(5-1)23-22(24-19)26-11-3-9-25(12-13-26)10-4-14-27-17-7-8-20-21(15-17)29-16-28-20/h1-2,5-8,15H,3-4,9-14,16H2,(H,23,24)
InChIKeyJJOQQTDVCAZMLJ-UHFFFAOYSA-N
XLogP3.27
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine
CID 13309342
2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole
CID 63392230
2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647
1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine
CID 56657939
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane
CID 82091513
1-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-4-yl]-2,3-dihydroindole
CID 22038018
bis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride
CID 67157381
3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one
CID 60593195
1-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]azetidin-3-yl]pyrazole
CID 56781195
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133410090
1-(1,3-benzodioxol-5-yloxy)-2-(1,3-benzodioxol-5-yloxymethyl)-5-piperidin-1-ylpentan-2-ol
CID 3049012
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]quinoxalin-2-amine
CID 60504727

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole?
The IUPAC name of 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole (CID 86892533) is 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole is c1ccc2[nH]c(N3CCCN(CCCOc4ccc5c(c4)OCO5)CC3)nc2c1.
What is the InChIKey of 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole?
The InChIKey is JJOQQTDVCAZMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-2-6-19-18(5-1)23-22(24-19)26-11-3-9-25(12-13-26)10-4-14-27-17-7-8-20-21(15-17)29-16-28-20/h1-2,5-8,15H,3-4,9-14,16H2,(H,23,24).
What are the key properties of 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole?
2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole has a molecular weight of 394.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole is sourced from PubChem (CID 86892533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).