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

C22H28N4O2 — CID 111296353

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C22H28N4O2/c1-23-22(24-12-11-16-14-25-20-8-6-5-7-19(16)20)26(2)15-17-9-10-18(27-3)13-21(17)28-4/h5-10,13-14,25H,11-12,15H2,1-4H3,(H,23,24)
InChIKeyDRLUJADQTCOLBF-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.43
Rot. Bonds7

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

1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine (PubChem CID 111296353) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine
PubChem CID111296353
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C22H28N4O2/c1-23-22(24-12-11-16-14-25-20-8-6-5-7-19(16)20)26(2)15-17-9-10-18(27-3)13-21(17)28-4/h5-10,13-14,25H,11-12,15H2,1-4H3,(H,23,24)
InChIKeyDRLUJADQTCOLBF-UHFFFAOYSA-N
XLogP3.43
TPSA61.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111297099
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]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111296749
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111501791
N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111296586
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-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111296056

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine (CID 111296353) is 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine is C/N=C(/NCCc1c[nH]c2ccccc12)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine?
The InChIKey is DRLUJADQTCOLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-23-22(24-12-11-16-14-25-20-8-6-5-7-19(16)20)26(2)15-17-9-10-18(27-3)13-21(17)28-4/h5-10,13-14,25H,11-12,15H2,1-4H3,(H,23,24).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine?
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine has a molecular weight of 380.49 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111296353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).