1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine

C23H33N3O4 — CID 111503505

IUPAC1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCC(C)Oc1ccccc1OC)N(C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C23H33N3O4/c1-16-12-21(28-6)22(29-7)13-18(16)15-26(4)23(24-3)25-14-17(2)30-20-11-9-8-10-19(20)27-5/h8-13,17H,14-15H2,1-7H3,(H,24,25)
InChIKeyXTENHTOYUCQYNB-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.50
Rot. Bonds9

About 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine

1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine (PubChem CID 111503505) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine
PubChem CID111503505
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCC(C)Oc1ccccc1OC)N(C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C23H33N3O4/c1-16-12-21(28-6)22(29-7)13-18(16)15-26(4)23(24-3)25-14-17(2)30-20-11-9-8-10-19(20)27-5/h8-13,17H,14-15H2,1-7H3,(H,24,25)
InChIKeyXTENHTOYUCQYNB-UHFFFAOYSA-N
XLogP3.50
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[2-(2-methoxyphenoxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111503212
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine
CID 111368059
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111281134
3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine
CID 111368033
2-benzyl-3-[2-(2-methoxyphenoxy)propyl]-1,1-dimethylguanidine;hydroiodide
CID 111683581
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282324
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine
CID 111272741
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111272740
1-[2-[benzyl(methyl)amino]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111683108
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682641
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111281475
3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282635

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine (CID 111503505) is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine is C/N=C(\NCC(C)Oc1ccccc1OC)N(C)Cc1cc(OC)c(OC)cc1C.
What is the InChIKey of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine?
The InChIKey is XTENHTOYUCQYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-16-12-21(28-6)22(29-7)13-18(16)15-26(4)23(24-3)25-14-17(2)30-20-11-9-8-10-19(20)27-5/h8-13,17H,14-15H2,1-7H3,(H,24,25).
What are the key properties of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine?
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine has a molecular weight of 415.53 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111503505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).