1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine

C20H30ClN5O2 — CID 111308330

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCc1c(C)nn(CCOC)c1C)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C20H30ClN5O2/c1-15-19(16(2)26(24-15)11-12-27-5)14-23-20(22-3)25(4)10-13-28-18-8-6-17(21)7-9-18/h6-9H,10-14H2,1-5H3,(H,22,23)
InChIKeyNULYVFSGXXPWPM-UHFFFAOYSA-N
MW407.95 g/mol
LogP2.89
Rot. Bonds9

About 1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine

1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine (PubChem CID 111308330) has the molecular formula C20H30ClN5O2 and a molecular weight of 407.95 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine
PubChem CID111308330
Molecular FormulaC20H30ClN5O2
Molecular Weight407.95 g/mol
Exact Mass407.21
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCc1c(C)nn(CCOC)c1C)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C20H30ClN5O2/c1-15-19(16(2)26(24-15)11-12-27-5)14-23-20(22-3)25(4)10-13-28-18-8-6-17(21)7-9-18/h6-9H,10-14H2,1-5H3,(H,22,23)
InChIKeyNULYVFSGXXPWPM-UHFFFAOYSA-N
XLogP2.89
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273730
3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272061
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]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111308272
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410783
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308087
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]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine
CID 111308290
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]-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308617
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111308116

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine (CID 111308330) is 1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine is C/N=C(\NCc1c(C)nn(CCOC)c1C)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine?
The InChIKey is NULYVFSGXXPWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O2/c1-15-19(16(2)26(24-15)11-12-27-5)14-23-20(22-3)25(4)10-13-28-18-8-6-17(21)7-9-18/h6-9H,10-14H2,1-5H3,(H,22,23).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine?
1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 407.95 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111308330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).