2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine

C20H31N3O3 — CID 111667326

IUPAC2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine
SMILESCCN/C(=N\CC1Cc2ccccc2O1)NCCCOC1CCOCC1
InChIInChI=1S/C20H31N3O3/c1-2-21-20(22-10-5-11-25-17-8-12-24-13-9-17)23-15-18-14-16-6-3-4-7-19(16)26-18/h3-4,6-7,17-18H,2,5,8-15H2,1H3,(H2,21,22,23)
InChIKeyCUKUSCIKEYOPRU-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.13
Rot. Bonds8

About 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine (PubChem CID 111667326) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine
PubChem CID111667326
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine
SMILESCCN/C(=N\CC1Cc2ccccc2O1)NCCCOC1CCOCC1
InChIInChI=1S/C20H31N3O3/c1-2-21-20(22-10-5-11-25-17-8-12-24-13-9-17)23-15-18-14-16-6-3-4-7-19(16)26-18/h3-4,6-7,17-18H,2,5,8-15H2,1H3,(H2,21,22,23)
InChIKeyCUKUSCIKEYOPRU-UHFFFAOYSA-N
XLogP2.13
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246599
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895315
tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111886479
ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate
CID 111949369
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111950515
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111950221
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111949308
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111950565
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904846
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111950009
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111949200
N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111949107

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine (CID 111667326) is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine is CCN/C(=N\CC1Cc2ccccc2O1)NCCCOC1CCOCC1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine?
The InChIKey is CUKUSCIKEYOPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-2-21-20(22-10-5-11-25-17-8-12-24-13-9-17)23-15-18-14-16-6-3-4-7-19(16)26-18/h3-4,6-7,17-18H,2,5,8-15H2,1H3,(H2,21,22,23).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine?
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine has a molecular weight of 361.49 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine is sourced from PubChem (CID 111667326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).