1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)azepane

C23H25N3O3 — CID 10475555

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)azepane
SMILESc1cn(-c2ccc(OC3CCCCN(Cc4ccc5c(c4)OCO5)C3)cc2)cn1
InChIInChI=1S/C23H25N3O3/c1-2-11-25(14-18-4-9-22-23(13-18)28-17-27-22)15-21(3-1)29-20-7-5-19(6-8-20)26-12-10-24-16-26/h4-10,12-13,16,21H,1-3,11,14-15,17H2
InChIKeyHGPUMTWTRGEZDO-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.03
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)azepane

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)azepane (PubChem CID 10475555) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)azepane.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)azepane
PubChem CID10475555
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)azepane
SMILESc1cn(-c2ccc(OC3CCCCN(Cc4ccc5c(c4)OCO5)C3)cc2)cn1
InChIInChI=1S/C23H25N3O3/c1-2-11-25(14-18-4-9-22-23(13-18)28-17-27-22)15-21(3-1)29-20-7-5-19(6-8-20)26-12-10-24-16-26/h4-10,12-13,16,21H,1-3,11,14-15,17H2
InChIKeyHGPUMTWTRGEZDO-UHFFFAOYSA-N
XLogP4.03
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(1,3-Benzodioxol-5-ylmethyl)-3-[4-(1H-imidazol-1-YL)phenoxy]piperidine
CID 11740318
3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471365
3-[(6-(Imidazol-1-yl)pyridazin-3-yl)oxy]-1-[(1,3-benzodioxol-5-yl)methyl]piperidine
CID 9999752
N-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide
CID 10007136
N-[2-(4-(imidazol-1-yl)phenoxy)ethyl]-N-[(1,3-benzodioxol-5-yl)methyl]amine
CID 10019960
3-(4-(1H-imidazol-1-yl)phenoxy)-1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidine
CID 10068163
2-((4-(1H-imidazol-1-yl)phenoxy)methyl)-1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidine
CID 10069033
4-(4-(1H-imidazol-1-yl)phenoxy)-2-(benzo[d][1,3]dioxol-5-ylmethyl)-6-morpholinopyrimidine
CID 10161494
1-{2-[4-(3H-Imidazol-1-yl)-phenoxy]-ethylamino}-3-m-tolyloxy-propan-2-ol
CID 14739907
N-(4-(1H-imidazol-1-yl)phenyl)-1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-3-amine
CID 22260066
6-(4-(1H-imidazol-1-yl)phenoxy)-2-(benzo[d][1,3]dioxol-5-ylmethyl)-N-(3-(dimethylamino)propyl)-N-methylpyrimidin-4-amine
CID 44427238
(R)-1-(4-((1-(benzo[d][1,3]dioxol-5-ylmethyl)pyrrolidin-2-yl)methoxy)phenyl)-1H-imidazole
CID 44430567

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)azepane?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)azepane (CID 10475555) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)azepane.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)azepane?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)azepane is c1cn(-c2ccc(OC3CCCCN(Cc4ccc5c(c4)OCO5)C3)cc2)cn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)azepane?
The InChIKey is HGPUMTWTRGEZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-2-11-25(14-18-4-9-22-23(13-18)28-17-27-22)15-21(3-1)29-20-7-5-19(6-8-20)26-12-10-24-16-26/h4-10,12-13,16,21H,1-3,11,14-15,17H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)azepane?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)azepane has a molecular weight of 391.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)azepane is sourced from PubChem (CID 10475555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).