3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline

C18H19N3O3 — CID 82150376

IUPAC3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline
SMILESCCc1nc2cc3c(cc2n1CCOc1cccc(N)c1)OCO3
InChIInChI=1S/C18H19N3O3/c1-2-18-20-14-9-16-17(24-11-23-16)10-15(14)21(18)6-7-22-13-5-3-4-12(19)8-13/h3-5,8-10H,2,6-7,11,19H2,1H3
InChIKeyTWYXOVAWTMBXEI-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.99
Rot. Bonds5

About 3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline

3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline (PubChem CID 82150376) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline
PubChem CID82150376
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline
SMILESCCc1nc2cc3c(cc2n1CCOc1cccc(N)c1)OCO3
InChIInChI=1S/C18H19N3O3/c1-2-18-20-14-9-16-17(24-11-23-16)10-15(14)21(18)6-7-22-13-5-3-4-12(19)8-13/h3-5,8-10H,2,6-7,11,19H2,1H3
InChIKeyTWYXOVAWTMBXEI-UHFFFAOYSA-N
XLogP2.99
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-ethyl-5,6-difluorobenzimidazol-1-yl)ethoxy]aniline
CID 94757335
3-[3-(2-ethyl-5,6-dimethylbenzimidazol-1-yl)propoxy]aniline
CID 82150383
3-[2-(2-propylbenzimidazol-1-yl)ethoxy]aniline
CID 82097911
3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline
CID 39372047
5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid
CID 82150191
2-ethyl-1-[3-(3-methoxyphenoxy)propyl]benzimidazole
CID 16996440
3-[2-(2-propan-2-ylbenzimidazol-1-yl)ethoxy]aniline
CID 82097902
4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile
CID 39158183
5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid
CID 94748533
3-[2-(1,2,4-triazol-4-yl)ethoxy]aniline
CID 62677754
4-[2-([1,3]dioxolo[4,5-f]benzotriazol-1-yl)ethoxy]aniline
CID 82097874
3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline
CID 94757330

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline?
The IUPAC name of 3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline (CID 82150376) is 3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline.
What is the SMILES notation for 3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline?
The canonical SMILES for 3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline is CCc1nc2cc3c(cc2n1CCOc1cccc(N)c1)OCO3.
What is the InChIKey of 3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline?
The InChIKey is TWYXOVAWTMBXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-2-18-20-14-9-16-17(24-11-23-16)10-15(14)21(18)6-7-22-13-5-3-4-12(19)8-13/h3-5,8-10H,2,6-7,11,19H2,1H3.
What are the key properties of 3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline?
3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline has a molecular weight of 325.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline is sourced from PubChem (CID 82150376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).