1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

C16H22ClN5O — CID 111521801

IUPAC1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccnn1C)NCC(C)Oc1ccccc1Cl
InChIInChI=1S/C16H22ClN5O/c1-12(23-15-7-5-4-6-14(15)17)10-19-16(18-2)20-11-13-8-9-21-22(13)3/h4-9,12H,10-11H2,1-3H3,(H2,18,19,20)
InChIKeyDEZKSDINPMYKCA-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.21
Rot. Bonds6

About 1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111521801) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111521801
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccnn1C)NCC(C)Oc1ccccc1Cl
InChIInChI=1S/C16H22ClN5O/c1-12(23-15-7-5-4-6-14(15)17)10-19-16(18-2)20-11-13-8-9-21-22(13)3/h4-9,12H,10-11H2,1-3H3,(H2,18,19,20)
InChIKeyDEZKSDINPMYKCA-UHFFFAOYSA-N
XLogP2.21
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.21
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-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111680494
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111681476
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111866439
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111690573
1-[2-(diethylamino)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953511
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 109409252
1-[2-(2-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956474
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111953582
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954341
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954203
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111691066
1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955128

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111521801) is 1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is C/N=C(\NCc1ccnn1C)NCC(C)Oc1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is DEZKSDINPMYKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-12(23-15-7-5-4-6-14(15)17)10-19-16(18-2)20-11-13-8-9-21-22(13)3/h4-9,12H,10-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 335.84 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111521801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).