1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine

C23H29N3O3 — CID 111378187

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
SMILESCCN/C(=N\CC(O)COCc1ccccc1)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C23H29N3O3/c1-3-24-23(25-14-20(27)16-28-15-18-9-5-4-6-10-18)26-17(2)22-13-19-11-7-8-12-21(19)29-22/h4-13,17,20,27H,3,14-16H2,1-2H3,(H2,24,25,26)
InChIKeyXXULKFSAGOICAG-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.63
Rot. Bonds9

About 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine

1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine (PubChem CID 111378187) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
PubChem CID111378187
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
SMILESCCN/C(=N\CC(O)COCc1ccccc1)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C23H29N3O3/c1-3-24-23(25-14-20(27)16-28-15-18-9-5-4-6-10-18)26-17(2)22-13-19-11-7-8-12-21(19)29-22/h4-13,17,20,27H,3,14-16H2,1-2H3,(H2,24,25,26)
InChIKeyXXULKFSAGOICAG-UHFFFAOYSA-N
XLogP3.63
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.63
H-Bond Donors ≤ 53
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-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111378186
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000790
1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 110964785
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111382468
1-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111151842
2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501435
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111378176
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111378213
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-naphthalen-2-ylethyl)guanidine
CID 111321784
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111378118
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111321783
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 111378127

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine (CID 111378187) is 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine is CCN/C(=N\CC(O)COCc1ccccc1)NC(C)c1cc2ccccc2o1.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine?
The InChIKey is XXULKFSAGOICAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-3-24-23(25-14-20(27)16-28-15-18-9-5-4-6-10-18)26-17(2)22-13-19-11-7-8-12-21(19)29-22/h4-13,17,20,27H,3,14-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine?
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine has a molecular weight of 395.50 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine is sourced from PubChem (CID 111378187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).