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

C20H30ClN5O — CID 111357626

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCCc1cccc(Cl)c1
InChIInChI=1S/C20H30ClN5O/c1-5-22-20(23-10-9-17-7-6-8-18(21)13-17)24-14-19-15(2)25-26(16(19)3)11-12-27-4/h6-8,13H,5,9-12,14H2,1-4H3,(H2,22,23,24)
InChIKeyWPOUYDIVXNRREC-UHFFFAOYSA-N
MW391.95 g/mol
LogP3.10
Rot. Bonds9

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

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine (PubChem CID 111357626) has the molecular formula C20H30ClN5O and a molecular weight of 391.95 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
PubChem CID111357626
Molecular FormulaC20H30ClN5O
Molecular Weight391.95 g/mol
Exact Mass391.21
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCCc1cccc(Cl)c1
InChIInChI=1S/C20H30ClN5O/c1-5-22-20(23-10-9-17-7-6-8-18(21)13-17)24-14-19-15(2)25-26(16(19)3)11-12-27-4/h6-8,13H,5,9-12,14H2,1-4H3,(H2,22,23,24)
InChIKeyWPOUYDIVXNRREC-UHFFFAOYSA-N
XLogP3.10
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 53.10
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-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 110939838
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-propylguanidine
CID 111228383
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 110939837
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349057
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613184
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111574117
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974517
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111404256
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111010669
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980353
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111358486
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine
CID 111640716

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine (CID 111357626) is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine is CCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine?
The InChIKey is WPOUYDIVXNRREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O/c1-5-22-20(23-10-9-17-7-6-8-18(21)13-17)24-14-19-15(2)25-26(16(19)3)11-12-27-4/h6-8,13H,5,9-12,14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine?
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine has a molecular weight of 391.95 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine is sourced from PubChem (CID 111357626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).