1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine

C23H33N3O3 — CID 111622038

IUPAC1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCC(C)c1ccc(C)cc1
InChIInChI=1S/C23H33N3O3/c1-7-24-23(25-14-17(3)18-10-8-16(2)9-11-18)26-15-19-12-13-20(27-4)22(29-6)21(19)28-5/h8-13,17H,7,14-15H2,1-6H3,(H2,24,25,26)
InChIKeyVPOQWDDLNDBRAY-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.88
Rot. Bonds9

About 1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine (PubChem CID 111622038) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
PubChem CID111622038
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCC(C)c1ccc(C)cc1
InChIInChI=1S/C23H33N3O3/c1-7-24-23(25-14-17(3)18-10-8-16(2)9-11-18)26-15-19-12-13-20(27-4)22(29-6)21(19)28-5/h8-13,17H,7,14-15H2,1-6H3,(H2,24,25,26)
InChIKeyVPOQWDDLNDBRAY-UHFFFAOYSA-N
XLogP3.88
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.88
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-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111891349
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111938175
1-ethyl-3-(2-phenylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111343239
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111217062
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217826
methyl N-[4-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111622393
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343504
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111659313
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111999696
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111610487
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111174185
1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110935047

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine (CID 111622038) is 1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCC(C)c1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The InChIKey is VPOQWDDLNDBRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-7-24-23(25-14-17(3)18-10-8-16(2)9-11-18)26-15-19-12-13-20(27-4)22(29-6)21(19)28-5/h8-13,17H,7,14-15H2,1-6H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine has a molecular weight of 399.54 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111622038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).