1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

C17H25N5O2 — CID 111410401

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(OC)cc1)NCCc1cnn(C)c1
InChIInChI=1S/C17H25N5O2/c1-18-17(19-9-8-14-12-21-22(2)13-14)20-10-11-24-16-6-4-15(23-3)5-7-16/h4-7,12-13H,8-11H2,1-3H3,(H2,18,19,20)
InChIKeyMQQFUBISVMKFDE-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.22
Rot. Bonds8

About 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111410401) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
PubChem CID111410401
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(OC)cc1)NCCc1cnn(C)c1
InChIInChI=1S/C17H25N5O2/c1-18-17(19-9-8-14-12-21-22(2)13-14)20-10-11-24-16-6-4-15(23-3)5-7-16/h4-7,12-13H,8-11H2,1-3H3,(H2,18,19,20)
InChIKeyMQQFUBISVMKFDE-UHFFFAOYSA-N
XLogP1.22
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111277800
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111410599
1-(3-methoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110975668
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111182770
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111292209
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111309104
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111693992
1-(3-butoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111240824
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005600
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135104
1-[2-(4-methoxyphenoxy)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111410613
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410009

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (CID 111410401) is 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is C/N=C(/NCCOc1ccc(OC)cc1)NCCc1cnn(C)c1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is MQQFUBISVMKFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-18-17(19-9-8-14-12-21-22(2)13-14)20-10-11-24-16-6-4-15(23-3)5-7-16/h4-7,12-13H,8-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 331.42 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111410401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).