1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine

C20H31N5O3 — CID 111410783

IUPAC1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCOc1ccc(OC)cc1)NCc1c(C)nn(CCOC)c1C
InChIInChI=1S/C20H31N5O3/c1-15-19(16(2)25(24-15)11-13-26-4)14-23-20(21-3)22-10-12-28-18-8-6-17(27-5)7-9-18/h6-9H,10-14H2,1-5H3,(H2,21,22,23)
InChIKeyQNTVFVGDTZRFJL-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.90
Rot. Bonds10

About 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine

1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine (PubChem CID 111410783) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
PubChem CID111410783
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCOc1ccc(OC)cc1)NCc1c(C)nn(CCOC)c1C
InChIInChI=1S/C20H31N5O3/c1-15-19(16(2)25(24-15)11-13-26-4)14-23-20(21-3)22-10-12-28-18-8-6-17(27-5)7-9-18/h6-9H,10-14H2,1-5H3,(H2,21,22,23)
InChIKeyQNTVFVGDTZRFJL-UHFFFAOYSA-N
XLogP1.90
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410708
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111406727
1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111341983
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111279339
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111389567
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111279338
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906593
3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272061
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 109430276
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 109403328
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953000
1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111947202

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine (CID 111410783) is 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine is C/N=C(/NCCOc1ccc(OC)cc1)NCc1c(C)nn(CCOC)c1C.
What is the InChIKey of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
The InChIKey is QNTVFVGDTZRFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-15-19(16(2)25(24-15)11-13-26-4)14-23-20(21-3)22-10-12-28-18-8-6-17(27-5)7-9-18/h6-9H,10-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine has a molecular weight of 389.50 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine is sourced from PubChem (CID 111410783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).