1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine

C23H31N5O — CID 111973836

IUPAC1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccc(NCCOC)cc1
InChIInChI=1S/C23H31N5O/c1-17-4-9-21-19(16-27-22(21)14-17)10-11-26-23(24-2)28-15-18-5-7-20(8-6-18)25-12-13-29-3/h4-9,14,16,25,27H,10-13,15H2,1-3H3,(H2,24,26,28)
InChIKeyOJNUFVXDHRERMB-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.44
Rot. Bonds9

About 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine

1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine (PubChem CID 111973836) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
PubChem CID111973836
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccc(NCCOC)cc1
InChIInChI=1S/C23H31N5O/c1-17-4-9-21-19(16-27-22(21)14-17)10-11-26-23(24-2)28-15-18-5-7-20(8-6-18)25-12-13-29-3/h4-9,14,16,25,27H,10-13,15H2,1-3H3,(H2,24,26,28)
InChIKeyOJNUFVXDHRERMB-UHFFFAOYSA-N
XLogP3.44
TPSA73.47 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[2-(1H-indol-3-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110996132
methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111973921
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111974486
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377106
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368247
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111608451
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111974265
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111264534
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111973888
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974115
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973886
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine (CID 111973836) is 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine is C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccc(NCCOC)cc1.
What is the InChIKey of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is OJNUFVXDHRERMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-17-4-9-21-19(16-27-22(21)14-17)10-11-26-23(24-2)28-15-18-5-7-20(8-6-18)25-12-13-29-3/h4-9,14,16,25,27H,10-13,15H2,1-3H3,(H2,24,26,28).
What are the key properties of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 393.54 g/mol, XLogP of 3.44, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111973836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).