2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine

C18H29N3O2 — CID 111961199

IUPAC2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
SMILESCCN/C(=N\CCCc1ccc(OC)c(OC)c1)NC1CC1C
InChIInChI=1S/C18H29N3O2/c1-5-19-18(21-15-11-13(15)2)20-10-6-7-14-8-9-16(22-3)17(12-14)23-4/h8-9,12-13,15H,5-7,10-11H2,1-4H3,(H2,19,20,21)
InChIKeyPXTTYJNPTZIUBB-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.60
Rot. Bonds8

About 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine

2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine (PubChem CID 111961199) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
PubChem CID111961199
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
SMILESCCN/C(=N\CCCc1ccc(OC)c(OC)c1)NC1CC1C
InChIInChI=1S/C18H29N3O2/c1-5-19-18(21-15-11-13(15)2)20-10-6-7-14-8-9-16(22-3)17(12-14)23-4/h8-9,12-13,15H,5-7,10-11H2,1-4H3,(H2,19,20,21)
InChIKeyPXTTYJNPTZIUBB-UHFFFAOYSA-N
XLogP2.60
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963271
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111962387
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine
CID 111001659
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963483
methyl 5-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111961773
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111405972
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111214760
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methylcyclopropyl)guanidine
CID 111182219
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111214260
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971855
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111213091

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine (CID 111961199) is 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine is CCN/C(=N\CCCc1ccc(OC)c(OC)c1)NC1CC1C.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine?
The InChIKey is PXTTYJNPTZIUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-5-19-18(21-15-11-13(15)2)20-10-6-7-14-8-9-16(22-3)17(12-14)23-4/h8-9,12-13,15H,5-7,10-11H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine?
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine has a molecular weight of 319.45 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine is sourced from PubChem (CID 111961199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).