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

C20H27N3O3 — CID 111036916

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
SMILESCOc1ccc(CCN/C(N)=N/CCCOc2ccccc2)cc1OC
InChIInChI=1S/C20H27N3O3/c1-24-18-10-9-16(15-19(18)25-2)11-13-23-20(21)22-12-6-14-26-17-7-4-3-5-8-17/h3-5,7-10,15H,6,11-14H2,1-2H3,(H3,21,22,23)
InChIKeyGGFVLJADBXOKSN-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.62
Rot. Bonds10

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine (PubChem CID 111036916) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
PubChem CID111036916
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
SMILESCOc1ccc(CCN/C(N)=N/CCCOc2ccccc2)cc1OC
InChIInChI=1S/C20H27N3O3/c1-24-18-10-9-16(15-19(18)25-2)11-13-23-20(21)22-12-6-14-26-17-7-4-3-5-8-17/h3-5,7-10,15H,6,11-14H2,1-2H3,(H3,21,22,23)
InChIKeyGGFVLJADBXOKSN-UHFFFAOYSA-N
XLogP2.62
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028429
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029925
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111078594
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenoxypropanamide
CID 10471777
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3-fluorophenyl)propyl]guanidine;hydroiodide
CID 111807113
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine
CID 111072841
2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111816678
2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589993
2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111059979

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine (CID 111036916) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine is COc1ccc(CCN/C(N)=N/CCCOc2ccccc2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine?
The InChIKey is GGFVLJADBXOKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-24-18-10-9-16(15-19(18)25-2)11-13-23-20(21)22-12-6-14-26-17-7-4-3-5-8-17/h3-5,7-10,15H,6,11-14H2,1-2H3,(H3,21,22,23).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine has a molecular weight of 357.45 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111036916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).