2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine

C17H25N5O — CID 111366827

IUPAC2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCCOc1cccc(C)c1
InChIInChI=1S/C17H25N5O/c1-15-6-3-7-16(14-15)23-13-10-20-17(18-2)19-8-4-11-22-12-5-9-21-22/h3,5-7,9,12,14H,4,8,10-11,13H2,1-2H3,(H2,18,19,20)
InChIKeyGHYYMPVBNOXXON-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.83
Rot. Bonds8

About 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine

2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111366827) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111366827
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCCOc1cccc(C)c1
InChIInChI=1S/C17H25N5O/c1-15-6-3-7-16(14-15)23-13-10-20-17(18-2)19-8-4-11-22-12-5-9-21-22/h3,5-7,9,12,14H,4,8,10-11,13H2,1-2H3,(H2,18,19,20)
InChIKeyGHYYMPVBNOXXON-UHFFFAOYSA-N
XLogP1.83
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.83
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

2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903643
2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111901025
1-(3-methoxypropyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 110975279
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine
CID 111227763
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906267
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111685583
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111330731
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111903853
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707344
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine
CID 111418875
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111389091
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193756

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111366827) is 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine is C/N=C(\NCCCn1cccn1)NCCOc1cccc(C)c1.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is GHYYMPVBNOXXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-15-6-3-7-16(14-15)23-13-10-20-17(18-2)19-8-4-11-22-12-5-9-21-22/h3,5-7,9,12,14H,4,8,10-11,13H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 315.42 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111366827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).