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

C19H27Cl2N5O — CID 111310422

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1c(C)nn(CCOC)c1C)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H27Cl2N5O/c1-12(16-7-6-15(20)10-18(16)21)24-19(22-4)23-11-17-13(2)25-26(14(17)3)8-9-27-5/h6-7,10,12H,8-9,11H2,1-5H3,(H2,22,23,24)
InChIKeyDWXCBEIASFTGJJ-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.88
Rot. Bonds7

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

1-[1-(2,4-dichlorophenyl)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine (PubChem CID 111310422) has the molecular formula C19H27Cl2N5O and a molecular weight of 412.37 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
PubChem CID111310422
Molecular FormulaC19H27Cl2N5O
Molecular Weight412.37 g/mol
Exact Mass411.16
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1c(C)nn(CCOC)c1C)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H27Cl2N5O/c1-12(16-7-6-15(20)10-18(16)21)24-19(22-4)23-11-17-13(2)25-26(14(17)3)8-9-27-5/h6-7,10,12H,8-9,11H2,1-5H3,(H2,22,23,24)
InChIKeyDWXCBEIASFTGJJ-UHFFFAOYSA-N
XLogP3.88
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.88
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-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171665
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111569322
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676827
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410783
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111279339
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686415
4-chloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]pyridine-2-carboxamide
CID 86846936
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111279338
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111406727
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111310609
methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111310340
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111310357

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine (CID 111310422) is 1-[1-(2,4-dichlorophenyl)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine is C/N=C(\NCc1c(C)nn(CCOC)c1C)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine?
The InChIKey is DWXCBEIASFTGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2N5O/c1-12(16-7-6-15(20)10-18(16)21)24-19(22-4)23-11-17-13(2)25-26(14(17)3)8-9-27-5/h6-7,10,12H,8-9,11H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine has a molecular weight of 412.37 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111310422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).