1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine

C23H30N4O — CID 110996281

IUPAC1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
SMILESC/N=C(\NCCCCOCc1ccccc1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C23H30N4O/c1-24-23(25-14-7-8-16-28-18-19-9-3-2-4-10-19)26-15-13-20-17-27-22-12-6-5-11-21(20)22/h2-6,9-12,17,27H,7-8,13-16,18H2,1H3,(H2,24,25,26)
InChIKeyGLRTUAZREAPIQS-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.87
Rot. Bonds10

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

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine (PubChem CID 110996281) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
PubChem CID110996281
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
SMILESC/N=C(\NCCCCOCc1ccccc1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C23H30N4O/c1-24-23(25-14-7-8-16-28-18-19-9-3-2-4-10-19)26-15-13-20-17-27-22-12-6-5-11-21(20)22/h2-6,9-12,17,27H,7-8,13-16,18H2,1H3,(H2,24,25,26)
InChIKeyGLRTUAZREAPIQS-UHFFFAOYSA-N
XLogP3.87
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 110997135
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110997130
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110995982
1-(3-cyclopentyloxypropyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110996137
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407
2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199539
1-[3-(1H-indol-3-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111548071
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine
CID 111753236
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111753394
1-[2-(2-fluorophenyl)ethyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111753365
1-(2-methoxyethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 75532528
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110995286

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine (CID 110996281) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine is C/N=C(\NCCCCOCc1ccccc1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine?
The InChIKey is GLRTUAZREAPIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-24-23(25-14-7-8-16-28-18-19-9-3-2-4-10-19)26-15-13-20-17-27-22-12-6-5-11-21(20)22/h2-6,9-12,17,27H,7-8,13-16,18H2,1H3,(H2,24,25,26).
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine?
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine has a molecular weight of 378.52 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine is sourced from PubChem (CID 110996281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).