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

C20H31N5O2 — CID 111272061

IUPAC3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCc1c(C)nn(CCOC)c1C)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C20H31N5O2/c1-15-19(16(2)25(23-15)11-12-26-5)13-22-20(21-3)24(4)14-17-7-9-18(27-6)10-8-17/h7-10H,11-14H2,1-6H3,(H,21,22)
InChIKeyAXQPQCJGGBUGKR-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.36
Rot. Bonds8

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

3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111272061) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111272061
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCc1c(C)nn(CCOC)c1C)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C20H31N5O2/c1-15-19(16(2)25(23-15)11-12-26-5)13-22-20(21-3)24(4)14-17-7-9-18(27-6)10-8-17/h7-10H,11-14H2,1-6H3,(H,21,22)
InChIKeyAXQPQCJGGBUGKR-UHFFFAOYSA-N
XLogP2.36
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.36
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

1-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine
CID 111308330
3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273730
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410783
3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289845
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine
CID 111288673
3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299468
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111272644
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111272567
3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272176
3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271623
3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272436
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111272716

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111272061) is 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is C/N=C(\NCc1c(C)nn(CCOC)c1C)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is AXQPQCJGGBUGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-15-19(16(2)25(23-15)11-12-26-5)13-22-20(21-3)24(4)14-17-7-9-18(27-6)10-8-17/h7-10H,11-14H2,1-6H3,(H,21,22).
What are the key properties of 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 373.50 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111272061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).