1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine

C20H30N4O — CID 111602495

IUPAC1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCCCN1CCCC1
InChIInChI=1S/C20H30N4O/c1-3-21-20(22-11-8-14-24-12-6-7-13-24)23-15-19-16(2)17-9-4-5-10-18(17)25-19/h4-5,9-10H,3,6-8,11-15H2,1-2H3,(H2,21,22,23)
InChIKeyBMEBNNCBWPRDJQ-UHFFFAOYSA-N
MW342.49 g/mol
LogP3.28
Rot. Bonds7

About 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine

1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111602495) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID111602495
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCCCN1CCCC1
InChIInChI=1S/C20H30N4O/c1-3-21-20(22-11-8-14-24-12-6-7-13-24)23-15-19-16(2)17-9-4-5-10-18(17)25-19/h4-5,9-10H,3,6-8,11-15H2,1-2H3,(H2,21,22,23)
InChIKeyBMEBNNCBWPRDJQ-UHFFFAOYSA-N
XLogP3.28
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.28
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

1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111603751
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111603187
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111603057
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111602576
1-ethyl-2-(furan-2-ylmethyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 75532496
N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111603726
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111603667
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111603744
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111602651
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603217
1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259772
methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate
CID 111602921

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine (CID 111602495) is 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine is CCN/C(=N\Cc1oc2ccccc2c1C)NCCCN1CCCC1.
What is the InChIKey of 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is BMEBNNCBWPRDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-3-21-20(22-11-8-14-24-12-6-7-13-24)23-15-19-16(2)17-9-4-5-10-18(17)25-19/h4-5,9-10H,3,6-8,11-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine?
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 342.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111602495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).