1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine

C22H29N3O3 — CID 111948897

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCC1Cc2ccccc2O1
InChIInChI=1S/C22H29N3O3/c1-4-23-22(25-15-18-13-17-8-6-7-9-19(17)28-18)24-14-16-10-11-20(27-5-2)21(12-16)26-3/h6-12,18H,4-5,13-15H2,1-3H3,(H2,23,24,25)
InChIKeyLMLVIDIOCLFUHQ-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.15
Rot. Bonds8

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine (PubChem CID 111948897) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
PubChem CID111948897
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCC1Cc2ccccc2O1
InChIInChI=1S/C22H29N3O3/c1-4-23-22(25-15-18-13-17-8-6-7-9-19(17)28-18)24-14-16-10-11-20(27-5-2)21(12-16)26-3/h6-12,18H,4-5,13-15H2,1-3H3,(H2,23,24,25)
InChIKeyLMLVIDIOCLFUHQ-UHFFFAOYSA-N
XLogP3.15
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.15
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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215961
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111950126
4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873801
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202607
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111950101
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111949857
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111950322
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111948930

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine (CID 111948897) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine?
The InChIKey is LMLVIDIOCLFUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-4-23-22(25-15-18-13-17-8-6-7-9-19(17)28-18)24-14-16-10-11-20(27-5-2)21(12-16)26-3/h6-12,18H,4-5,13-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine has a molecular weight of 383.49 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111948897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).