2-(3-pentoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole

C16H22N2O3 — CID 13487131

IUPAC2-(3-pentoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole
SMILESCCCCCOC1(C2=NCCN2)COc2ccccc2O1
InChIInChI=1S/C16H22N2O3/c1-2-3-6-11-20-16(15-17-9-10-18-15)12-19-13-7-4-5-8-14(13)21-16/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,17,18)
InChIKeyXZKMKUBBTMZFFL-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.36
Rot. Bonds6

About 2-(3-pentoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole

2-(3-pentoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole (PubChem CID 13487131) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(3-pentoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-(3-pentoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole
PubChem CID13487131
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-(3-pentoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole
SMILESCCCCCOC1(C2=NCCN2)COc2ccccc2O1
InChIInChI=1S/C16H22N2O3/c1-2-3-6-11-20-16(15-17-9-10-18-15)12-19-13-7-4-5-8-14(13)21-16/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,17,18)
InChIKeyXZKMKUBBTMZFFL-UHFFFAOYSA-N
XLogP2.36
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Idazoxan
CID 54459
Idazoxan Hydrochloride
CID 154494
2-Methoxyidazoxan
CID 108094
2-(2-Ethoxy-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1h-imidazole
CID 125992
2-[2-(2-Methoxy-1,4-benzodioxanyl)]imidazoline hydrochloride
CID 11957683
Ethoxyidazoxan
CID 180710
2-(3-propyl-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole
CID 11778554
2-(3-prop-2-enoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole
CID 13318658
2-(3-phenylmethoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole
CID 13318659
(R)-idazoxan
CID 6603887
2-(3-ethyl-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole
CID 10014164
2-(3-methyl-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole
CID 10330988

Frequently Asked Questions

What is the IUPAC name of 2-(3-pentoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-(3-pentoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole (CID 13487131) is 2-(3-pentoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-(3-pentoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-(3-pentoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole is CCCCCOC1(C2=NCCN2)COc2ccccc2O1.
What is the InChIKey of 2-(3-pentoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole?
The InChIKey is XZKMKUBBTMZFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-3-6-11-20-16(15-17-9-10-18-15)12-19-13-7-4-5-8-14(13)21-16/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,17,18).
What are the key properties of 2-(3-pentoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole?
2-(3-pentoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole has a molecular weight of 290.36 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pentoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 13487131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).