3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine

C22H31N3O4 — CID 111297099

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C22H31N3O4/c1-23-22(24-12-11-16-7-10-19(27-4)21(13-16)29-6)25(2)15-17-8-9-18(26-3)14-20(17)28-5/h7-10,13-14H,11-12,15H2,1-6H3,(H,23,24)
InChIKeyHGIRXMVIDFTBDC-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.97
Rot. Bonds9

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111297099) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111297099
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C22H31N3O4/c1-23-22(24-12-11-16-7-10-19(27-4)21(13-16)29-6)25(2)15-17-8-9-18(26-3)14-20(17)28-5/h7-10,13-14H,11-12,15H2,1-6H3,(H,23,24)
InChIKeyHGIRXMVIDFTBDC-UHFFFAOYSA-N
XLogP2.97
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.97
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

1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,2-dimethylguanidine
CID 111296769
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282324
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine
CID 111297477
1-[(2,4-dimethoxyphenyl)methyl]-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine;hydroiodide
CID 111296428
1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111296474
1-[(2,4-dimethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111296037
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111296749
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296288
3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111296357
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111160290
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine
CID 111296353

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111297099) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine is C/N=C(\NCCc1ccc(OC)c(OC)c1)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is HGIRXMVIDFTBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-23-22(24-12-11-16-7-10-19(27-4)21(13-16)29-6)25(2)15-17-8-9-18(26-3)14-20(17)28-5/h7-10,13-14H,11-12,15H2,1-6H3,(H,23,24).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine?
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 401.51 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111297099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).