1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C20H31N5O — CID 111786753

IUPAC1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCc1cc(C)ccc1OC
InChIInChI=1S/C20H31N5O/c1-7-21-20(23-13-18-15(3)24-25(5)16(18)4)22-11-10-17-12-14(2)8-9-19(17)26-6/h8-9,12H,7,10-11,13H2,1-6H3,(H2,21,22,23)
InChIKeyXZLLQIOFUQCJLP-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.65
Rot. Bonds7

About 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111786753) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111786753
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCc1cc(C)ccc1OC
InChIInChI=1S/C20H31N5O/c1-7-21-20(23-13-18-15(3)24-25(5)16(18)4)22-11-10-17-12-14(2)8-9-19(17)26-6/h8-9,12H,7,10-11,13H2,1-6H3,(H2,21,22,23)
InChIKeyXZLLQIOFUQCJLP-UHFFFAOYSA-N
XLogP2.65
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708304
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111338994
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111389433
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111776300
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 109407202
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111388546
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111388343
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111179751
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine
CID 111389011
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953065
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111389711

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111786753) is 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1c(C)nn(C)c1C)NCCc1cc(C)ccc1OC.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is XZLLQIOFUQCJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-7-21-20(23-13-18-15(3)24-25(5)16(18)4)22-11-10-17-12-14(2)8-9-19(17)26-6/h8-9,12H,7,10-11,13H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 357.50 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111786753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).