1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine

C17H29N3O — CID 111891847

IUPAC1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
SMILESCCC(CC)CN/C(=N\C)NCc1cccc(COC)c1
InChIInChI=1S/C17H29N3O/c1-5-14(6-2)11-19-17(18-3)20-12-15-8-7-9-16(10-15)13-21-4/h7-10,14H,5-6,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyQRWFJGIYADVMQV-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.93
Rot. Bonds8

About 1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine

1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111891847) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
PubChem CID111891847
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
SMILESCCC(CC)CN/C(=N\C)NCc1cccc(COC)c1
InChIInChI=1S/C17H29N3O/c1-5-14(6-2)11-19-17(18-3)20-12-15-8-7-9-16(10-15)13-21-4/h7-10,14H,5-6,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyQRWFJGIYADVMQV-UHFFFAOYSA-N
XLogP2.93
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179860
1-benzyl-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110952404
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000593
1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234878
1-[[3-(methoxymethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111605662
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325863
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967928
1-[(3-chlorophenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111176994
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948013
1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111903470
1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111891807
1-(2-ethylbutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111778493

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine (CID 111891847) is 1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine is CCC(CC)CN/C(=N\C)NCc1cccc(COC)c1.
What is the InChIKey of 1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is QRWFJGIYADVMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-5-14(6-2)11-19-17(18-3)20-12-15-8-7-9-16(10-15)13-21-4/h7-10,14H,5-6,11-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine?
1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 291.44 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111891847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).