1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine

C22H35N5O — CID 111789494

IUPAC1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCC1CCN(CCOC)CC1
InChIInChI=1S/C22H35N5O/c1-23-22(25-18-19-8-13-26(14-9-19)16-17-28-2)24-11-5-12-27-15-10-20-6-3-4-7-21(20)27/h3-4,6-7,10,15,19H,5,8-9,11-14,16-18H2,1-2H3,(H2,23,24,25)
InChIKeyJIRASVACGBMGTP-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.55
Rot. Bonds9

About 1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine

1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine (PubChem CID 111789494) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine
PubChem CID111789494
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCC1CCN(CCOC)CC1
InChIInChI=1S/C22H35N5O/c1-23-22(25-18-19-8-13-26(14-9-19)16-17-28-2)24-11-5-12-27-15-10-20-6-3-4-7-21(20)27/h3-4,6-7,10,15,19H,5,8-9,11-14,16-18H2,1-2H3,(H2,23,24,25)
InChIKeyJIRASVACGBMGTP-UHFFFAOYSA-N
XLogP2.55
TPSA53.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.55
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-indol-1-ylpropyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941078
1-(3-indol-1-ylpropyl)-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111341963
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111785300
1-[3-[1-(2-methoxyethyl)piperidin-4-yl]propyl]indole
CID 91188508
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341691
1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111341528
1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111341188
1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111341971
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111789681
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-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111341983

Frequently Asked Questions

What is the IUPAC name of 1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine (CID 111789494) is 1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine is C/N=C(/NCCCn1ccc2ccccc21)NCC1CCN(CCOC)CC1.
What is the InChIKey of 1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine?
The InChIKey is JIRASVACGBMGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-23-22(25-18-19-8-13-26(14-9-19)16-17-28-2)24-11-5-12-27-15-10-20-6-3-4-7-21(20)27/h3-4,6-7,10,15,19H,5,8-9,11-14,16-18H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine?
1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine has a molecular weight of 385.56 g/mol, XLogP of 2.55, 9 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-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111789494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).