1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine

C20H25N5O — CID 111341331

IUPAC1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCc1ccc(OC)nc1
InChIInChI=1S/C20H25N5O/c1-21-20(24-15-16-8-9-19(26-2)23-14-16)22-11-5-12-25-13-10-17-6-3-4-7-18(17)25/h3-4,6-10,13-14H,5,11-12,15H2,1-2H3,(H2,21,22,24)
InChIKeyLAQZFMZVTXEUGF-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.80
Rot. Bonds7

About 1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine

1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine (PubChem CID 111341331) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
PubChem CID111341331
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCc1ccc(OC)nc1
InChIInChI=1S/C20H25N5O/c1-21-20(24-15-16-8-9-19(26-2)23-14-16)22-11-5-12-25-13-10-17-6-3-4-7-18(17)25/h3-4,6-10,13-14H,5,11-12,15H2,1-2H3,(H2,21,22,24)
InChIKeyLAQZFMZVTXEUGF-UHFFFAOYSA-N
XLogP2.80
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111201296
1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341837
1-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941078
1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111341321
1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111516391
1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 110954680
1-hexyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111161885
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 111341359
1-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111183561
1-(3-indol-1-ylpropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111341096

Frequently Asked Questions

What is the IUPAC name of 1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine (CID 111341331) is 1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine is C/N=C(/NCCCn1ccc2ccccc21)NCc1ccc(OC)nc1.
What is the InChIKey of 1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is LAQZFMZVTXEUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-21-20(24-15-16-8-9-19(26-2)23-14-16)22-11-5-12-25-13-10-17-6-3-4-7-18(17)25/h3-4,6-10,13-14H,5,11-12,15H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 351.45 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111341331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).