2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine

C22H31N3O4 — CID 109460936

IUPAC2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H31N3O4/c1-5-23-22(24-16-17-9-6-12-20(27-3)21(17)28-4)25-18-10-7-11-19(15-18)29-14-8-13-26-2/h6-7,9-12,15H,5,8,13-14,16H2,1-4H3,(H2,23,24,25)
InChIKeyJKJSJHHSTQLWDS-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.70
Rot. Bonds11

About 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine

2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine (PubChem CID 109460936) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
PubChem CID109460936
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H31N3O4/c1-5-23-22(24-16-17-9-6-12-20(27-3)21(17)28-4)25-18-10-7-11-19(15-18)29-14-8-13-26-2/h6-7,9-12,15H,5,8,13-14,16H2,1-4H3,(H2,23,24,25)
InChIKeyJKJSJHHSTQLWDS-UHFFFAOYSA-N
XLogP3.70
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.70
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-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109460651
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462209
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460174
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460173
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460644
methyl N-[4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]phenyl]carbamate
CID 109460588
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461262
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109461339
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109460938
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 109460937
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
CID 109460611

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine (CID 109460936) is 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1OC)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The InChIKey is JKJSJHHSTQLWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-5-23-22(24-16-17-9-6-12-20(27-3)21(17)28-4)25-18-10-7-11-19(15-18)29-14-8-13-26-2/h6-7,9-12,15H,5,8,13-14,16H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine has a molecular weight of 401.51 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine is sourced from PubChem (CID 109460936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).