1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine

C15H20ClN5O — CID 111308116

IUPAC1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccn[nH]1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN5O/c1-17-15(18-11-13-7-8-19-20-13)21(2)9-10-22-14-5-3-12(16)4-6-14/h3-8H,9-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAPLJBJRMXPKWHR-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.15
Rot. Bonds6

About 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine

1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine (PubChem CID 111308116) has the molecular formula C15H20ClN5O and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
PubChem CID111308116
Molecular FormulaC15H20ClN5O
Molecular Weight321.81 g/mol
Exact Mass321.14
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccn[nH]1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN5O/c1-17-15(18-11-13-7-8-19-20-13)21(2)9-10-22-14-5-3-12(16)4-6-14/h3-8H,9-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAPLJBJRMXPKWHR-UHFFFAOYSA-N
XLogP2.15
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.15
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-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111273217
1-[2-(4-chlorophenoxy)ethyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111308272
1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111308552
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111308502
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide
CID 111308273
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111308178
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 75420952
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 75468563
1-[2-(4-chlorophenoxy)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine
CID 111308290
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111308499
4-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111308175
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308617

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine (CID 111308116) is 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine is C/N=C(\NCc1ccn[nH]1)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The InChIKey is APLJBJRMXPKWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O/c1-17-15(18-11-13-7-8-19-20-13)21(2)9-10-22-14-5-3-12(16)4-6-14/h3-8H,9-11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine has a molecular weight of 321.81 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine is sourced from PubChem (CID 111308116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).