1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine

C15H21N5O — CID 111273217

IUPAC1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccn[nH]1)N(C)CCOc1ccccc1
InChIInChI=1S/C15H21N5O/c1-16-15(17-12-13-8-9-18-19-13)20(2)10-11-21-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCPGAKMYNXNWAAA-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.50
Rot. Bonds6

About 1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine

1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine (PubChem CID 111273217) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine
PubChem CID111273217
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccn[nH]1)N(C)CCOc1ccccc1
InChIInChI=1S/C15H21N5O/c1-16-15(17-12-13-8-9-18-19-13)20(2)10-11-21-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCPGAKMYNXNWAAA-UHFFFAOYSA-N
XLogP1.50
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111308116
3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111281239
1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111273086
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111286656
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274208
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine
CID 111274449
1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine
CID 111274169
1,2-dimethyl-1-(2-phenoxyethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111273421
3-[(2-imidazol-1-ylphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111274183
3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273377

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine?
The IUPAC name of 1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine (CID 111273217) is 1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine is C/N=C(\NCc1ccn[nH]1)N(C)CCOc1ccccc1.
What is the InChIKey of 1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine?
The InChIKey is CPGAKMYNXNWAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-16-15(17-12-13-8-9-18-19-13)20(2)10-11-21-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine?
1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine has a molecular weight of 287.37 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine is sourced from PubChem (CID 111273217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).