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

C19H29N5O2 — CID 111215277

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1cnn(C)c1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H29N5O2/c1-20-19(21-10-5-6-16-13-23-24(2)14-16)22-11-9-15-7-8-17(25-3)18(12-15)26-4/h7-8,12-14H,5-6,9-11H2,1-4H3,(H2,20,21,22)
InChIKeyYLFRWHDMPSBXQP-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.78
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111215277) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111215277
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1cnn(C)c1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H29N5O2/c1-20-19(21-10-5-6-16-13-23-24(2)14-16)22-11-9-15-7-8-17(25-3)18(12-15)26-4/h7-8,12-14H,5-6,9-11H2,1-4H3,(H2,20,21,22)
InChIKeyYLFRWHDMPSBXQP-UHFFFAOYSA-N
XLogP1.78
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111197406
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111098520
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111182770
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111218187
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111228743
1-(3-methoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110975668
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111213956
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225282
1-butyl-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111151971
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine
CID 111836217

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111215277) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine is C/N=C(\NCCCc1cnn(C)c1)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is YLFRWHDMPSBXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-20-19(21-10-5-6-16-13-23-24(2)14-16)22-11-9-15-7-8-17(25-3)18(12-15)26-4/h7-8,12-14H,5-6,9-11H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 359.47 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111215277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).