1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine

C18H27N3O2 — CID 111563580

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C18H27N3O2/c1-2-19-18(21-13-16-4-3-10-22-16)20-9-7-14-5-6-17-15(12-14)8-11-23-17/h5-6,12,16H,2-4,7-11,13H2,1H3,(H2,19,20,21)
InChIKeyVJVCLJWYPIPIHX-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.90
Rot. Bonds6

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 111563580) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
PubChem CID111563580
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C18H27N3O2/c1-2-19-18(21-13-16-4-3-10-22-16)20-9-7-14-5-6-17-15(12-14)8-11-23-17/h5-6,12,16H,2-4,7-11,13H2,1H3,(H2,19,20,21)
InChIKeyVJVCLJWYPIPIHX-UHFFFAOYSA-N
XLogP1.90
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111562296
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111562389
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111562613
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111562403
N-cyclopropyl-2-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]acetamide
CID 111563542
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111563760
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111139283
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111563130
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111563759
2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111563393
N-cyclohexyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide
CID 111563934
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 111563764

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine (CID 111563580) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CCCO1)NCCc1ccc2c(c1)CCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is VJVCLJWYPIPIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-19-18(21-13-16-4-3-10-22-16)20-9-7-14-5-6-17-15(12-14)8-11-23-17/h5-6,12,16H,2-4,7-11,13H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 317.43 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111563580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).