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

C23H37N5O2 — CID 111640716

IUPAC1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCCC(C)c1ccc(OC)cc1
InChIInChI=1S/C23H37N5O2/c1-7-24-23(25-13-12-17(2)20-8-10-21(30-6)11-9-20)26-16-22-18(3)27-28(19(22)4)14-15-29-5/h8-11,17H,7,12-16H2,1-6H3,(H2,24,25,26)
InChIKeyFCOIGMPNCOGVTD-UHFFFAOYSA-N
MW415.58 g/mol
LogP3.40
Rot. Bonds11

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

1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine (PubChem CID 111640716) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine
PubChem CID111640716
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC Name1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCCC(C)c1ccc(OC)cc1
InChIInChI=1S/C23H37N5O2/c1-7-24-23(25-13-12-17(2)20-8-10-21(30-6)11-9-20)26-16-22-18(3)27-28(19(22)4)14-15-29-5/h8-11,17H,7,12-16H2,1-6H3,(H2,24,25,26)
InChIKeyFCOIGMPNCOGVTD-UHFFFAOYSA-N
XLogP3.40
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
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

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-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111010669
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111404256
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111641223
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349057
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111357626
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980353
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641230
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641089
1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 109491847

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine?
The IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine (CID 111640716) is 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine is CCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCCC(C)c1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine?
The InChIKey is FCOIGMPNCOGVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-7-24-23(25-13-12-17(2)20-8-10-21(30-6)11-9-20)26-16-22-18(3)27-28(19(22)4)14-15-29-5/h8-11,17H,7,12-16H2,1-6H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine?
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine has a molecular weight of 415.58 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine is sourced from PubChem (CID 111640716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).