2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine

C18H29N3O2 — CID 111246599

IUPAC2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
SMILESCCN/C(=N\CC1Cc2ccccc2O1)NCCCOC(C)C
InChIInChI=1S/C18H29N3O2/c1-4-19-18(20-10-7-11-22-14(2)3)21-13-16-12-15-8-5-6-9-17(15)23-16/h5-6,8-9,14,16H,4,7,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyPKQGAHGNHMJECX-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.36
Rot. Bonds8

About 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine (PubChem CID 111246599) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
PubChem CID111246599
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
SMILESCCN/C(=N\CC1Cc2ccccc2O1)NCCCOC(C)C
InChIInChI=1S/C18H29N3O2/c1-4-19-18(20-10-7-11-22-14(2)3)21-13-16-12-15-8-5-6-9-17(15)23-16/h5-6,8-9,14,16H,4,7,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyPKQGAHGNHMJECX-UHFFFAOYSA-N
XLogP2.36
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-ethoxyethyl)-3-ethylguanidine
CID 111895315
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667326
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
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-[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-(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
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111949308

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine (CID 111246599) is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine is CCN/C(=N\CC1Cc2ccccc2O1)NCCCOC(C)C.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine?
The InChIKey is PKQGAHGNHMJECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-4-19-18(20-10-7-11-22-14(2)3)21-13-16-12-15-8-5-6-9-17(15)23-16/h5-6,8-9,14,16H,4,7,10-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine?
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine has a molecular weight of 319.45 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine is sourced from PubChem (CID 111246599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).