1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

C20H31N5O2 — CID 111241987

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1cnn(C)c1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H31N5O2/c1-6-21-20(22-11-9-17-14-23-25(3)15-17)24(2)12-10-16-7-8-18(26-4)19(13-16)27-5/h7-8,13-15H,6,9-12H2,1-5H3,(H,21,22)
InChIKeyLOBANYXKZMTCTA-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.12
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111241987) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
PubChem CID111241987
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1cnn(C)c1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H31N5O2/c1-6-21-20(22-11-9-17-14-23-25(3)15-17)24(2)12-10-16-7-8-18(26-4)19(13-16)27-5/h7-8,13-15H,6,9-12H2,1-5H3,(H,21,22)
InChIKeyLOBANYXKZMTCTA-UHFFFAOYSA-N
XLogP2.12
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.12
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-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111241733
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111241840
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-1-methylguanidine
CID 111241321
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111241306
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine
CID 111241383
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289906
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111308606
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111159968
2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307935
2-(3-cyclopentyloxypropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111240980
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111240951
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111159967

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (CID 111241987) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is CCN/C(=N\CCc1cnn(C)c1)N(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is LOBANYXKZMTCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-6-21-20(22-11-9-17-14-23-25(3)15-17)24(2)12-10-16-7-8-18(26-4)19(13-16)27-5/h7-8,13-15H,6,9-12H2,1-5H3,(H,21,22).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 373.50 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111241987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).