1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine

C20H32N4O — CID 111949229

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)CN1CCCC1)NCC1Cc2ccccc2O1
InChIInChI=1S/C20H32N4O/c1-3-21-20(22-13-16(2)15-24-10-6-7-11-24)23-14-18-12-17-8-4-5-9-19(17)25-18/h4-5,8-9,16,18H,3,6-7,10-15H2,1-2H3,(H2,21,22,23)
InChIKeyXEQYOZRMKBNMRF-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.28
Rot. Bonds7

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111949229) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID111949229
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)CN1CCCC1)NCC1Cc2ccccc2O1
InChIInChI=1S/C20H32N4O/c1-3-21-20(22-13-16(2)15-24-10-6-7-11-24)23-14-18-12-17-8-4-5-9-19(17)25-18/h4-5,8-9,16,18H,3,6-7,10-15H2,1-2H3,(H2,21,22,23)
InChIKeyXEQYOZRMKBNMRF-UHFFFAOYSA-N
XLogP2.28
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.28
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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111949358
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657424
2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111868433
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418203
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111949857
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111949514
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-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111536121
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124909
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111949926
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111339171
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111950565

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine (CID 111949229) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine is CCN/C(=N\CC(C)CN1CCCC1)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is XEQYOZRMKBNMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-3-21-20(22-13-16(2)15-24-10-6-7-11-24)23-14-18-12-17-8-4-5-9-19(17)25-18/h4-5,8-9,16,18H,3,6-7,10-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 344.50 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111949229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).