1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

C23H28N6O2 — CID 111382137

IUPAC1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCOc1cc2c(cc1CN/C(=N/C)NCc1ccnc(-n3cccn3)c1)OC(C)C2
InChIInChI=1S/C23H28N6O2/c1-4-30-20-12-18-10-16(2)31-21(18)13-19(20)15-27-23(24-3)26-14-17-6-8-25-22(11-17)29-9-5-7-28-29/h5-9,11-13,16H,4,10,14-15H2,1-3H3,(H2,24,26,27)
InChIKeyRUVANVDNOYGSKO-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.85
Rot. Bonds7

About 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111382137) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111382137
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCOc1cc2c(cc1CN/C(=N/C)NCc1ccnc(-n3cccn3)c1)OC(C)C2
InChIInChI=1S/C23H28N6O2/c1-4-30-20-12-18-10-16(2)31-21(18)13-19(20)15-27-23(24-3)26-14-17-6-8-25-22(11-17)29-9-5-7-28-29/h5-9,11-13,16H,4,10,14-15H2,1-3H3,(H2,24,26,27)
InChIKeyRUVANVDNOYGSKO-UHFFFAOYSA-N
XLogP2.85
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(2-pyrazol-1-yl-4-pyridinyl)methanamine
CID 38050159
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111381256
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194404
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111381806
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179456
4-[[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111381238
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111381889
1-cyclopentyl-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine
CID 110990241
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111381836
1-[3-(dimethylamino)propyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111381338
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111381262
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111382088

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (CID 111382137) is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is CCOc1cc2c(cc1CN/C(=N/C)NCc1ccnc(-n3cccn3)c1)OC(C)C2.
What is the InChIKey of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is RUVANVDNOYGSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-4-30-20-12-18-10-16(2)31-21(18)13-19(20)15-27-23(24-3)26-14-17-6-8-25-22(11-17)29-9-5-7-28-29/h5-9,11-13,16H,4,10,14-15H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 420.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111382137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).