1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine

C19H31N3O3 — CID 111605235

IUPAC1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
SMILESC/N=C(/NCCOc1cccc2c1OC(C)(C)C2)NCC(C)(C)OC
InChIInChI=1S/C19H31N3O3/c1-18(2)12-14-8-7-9-15(16(14)25-18)24-11-10-21-17(20-5)22-13-19(3,4)23-6/h7-9H,10-13H2,1-6H3,(H2,20,21,22)
InChIKeyCJVKIVSXPLZSQD-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.37
Rot. Bonds7

About 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine

1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine (PubChem CID 111605235) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
PubChem CID111605235
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
SMILESC/N=C(/NCCOc1cccc2c1OC(C)(C)C2)NCC(C)(C)OC
InChIInChI=1S/C19H31N3O3/c1-18(2)12-14-8-7-9-15(16(14)25-18)24-11-10-21-17(20-5)22-13-19(3,4)23-6/h7-9H,10-13H2,1-6H3,(H2,20,21,22)
InChIKeyCJVKIVSXPLZSQD-UHFFFAOYSA-N
XLogP2.37
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111124454
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111605309
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017837
3-(carbamoylamino)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]propanamide
CID 47031231
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656516
N-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]cyclopropanamine
CID 29015499
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(4-methoxyphenoxy)propanamide
CID 55614893
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(methoxymethyl)benzamide
CID 39283875
N-[2-(2-chlorophenoxy)ethyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 4918924
1-[2-(3-chlorophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606748
3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383913

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The IUPAC name of 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine (CID 111605235) is 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine is C/N=C(/NCCOc1cccc2c1OC(C)(C)C2)NCC(C)(C)OC.
What is the InChIKey of 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The InChIKey is CJVKIVSXPLZSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-18(2)12-14-8-7-9-15(16(14)25-18)24-11-10-21-17(20-5)22-13-19(3,4)23-6/h7-9H,10-13H2,1-6H3,(H2,20,21,22).
What are the key properties of 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine has a molecular weight of 349.48 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine is sourced from PubChem (CID 111605235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).