1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine

C24H34N4O2 — CID 111562894

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C24H34N4O2/c1-5-25-24(26-13-11-18-9-10-23-20(15-18)12-14-30-23)27-17-22(28(2)3)19-7-6-8-21(16-19)29-4/h6-10,15-16,22H,5,11-14,17H2,1-4H3,(H2,25,26,27)
InChIKeyGISYMOMQSSZKDM-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.03
Rot. Bonds9

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine (PubChem CID 111562894) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
PubChem CID111562894
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C24H34N4O2/c1-5-25-24(26-13-11-18-9-10-23-20(15-18)12-14-30-23)27-17-22(28(2)3)19-7-6-8-21(16-19)29-4/h6-10,15-16,22H,5,11-14,17H2,1-4H3,(H2,25,26,27)
InChIKeyGISYMOMQSSZKDM-UHFFFAOYSA-N
XLogP3.03
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111982856
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350626
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111563769
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111767557
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111355639
2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111563393
2-[[3-(difluoromethoxy)phenyl]methyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine
CID 111563786
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine
CID 111379462
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine
CID 109495609
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972491
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111562405
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193365

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine (CID 111562894) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine is CCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NCCc1ccc2c(c1)CCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine?
The InChIKey is GISYMOMQSSZKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-5-25-24(26-13-11-18-9-10-23-20(15-18)12-14-30-23)27-17-22(28(2)3)19-7-6-8-21(16-19)29-4/h6-10,15-16,22H,5,11-14,17H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine has a molecular weight of 410.56 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111562894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).