1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine

C21H34N6 — CID 111341971

IUPAC1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCCN1CCCN(C)CC1
InChIInChI=1S/C21H34N6/c1-22-21(24-11-16-26-13-6-12-25(2)17-18-26)23-10-5-14-27-15-9-19-7-3-4-8-20(19)27/h3-4,7-9,15H,5-6,10-14,16-18H2,1-2H3,(H2,22,23,24)
InChIKeyBWYQJADKUSEDDH-UHFFFAOYSA-N
MW370.55 g/mol
LogP1.83
Rot. Bonds7

About 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine

1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (PubChem CID 111341971) has the molecular formula C21H34N6 and a molecular weight of 370.55 g/mol. Its IUPAC name is 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
PubChem CID111341971
Molecular FormulaC21H34N6
Molecular Weight370.55 g/mol
Exact Mass370.28
IUPAC Name1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCCN1CCCN(C)CC1
InChIInChI=1S/C21H34N6/c1-22-21(24-11-16-26-13-6-12-25(2)17-18-26)23-10-5-14-27-15-9-19-7-3-4-8-20(19)27/h3-4,7-9,15H,5-6,10-14,16-18H2,1-2H3,(H2,22,23,24)
InChIKeyBWYQJADKUSEDDH-UHFFFAOYSA-N
XLogP1.83
TPSA47.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 51.83
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)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111341528
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341691
1-(3-indol-1-ylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111341136
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
1-[3-(dimethylamino)propyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341203
1-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941078
1-(3-indol-1-ylpropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111342033
methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 111341359
1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
N-(3-indol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide
CID 110933615
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111136045
1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine
CID 111789494

Frequently Asked Questions

What is the IUPAC name of 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The IUPAC name of 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (CID 111341971) is 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The canonical SMILES for 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is C/N=C(/NCCCn1ccc2ccccc21)NCCN1CCCN(C)CC1.
What is the InChIKey of 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The InChIKey is BWYQJADKUSEDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6/c1-22-21(24-11-16-26-13-6-12-25(2)17-18-26)23-10-5-14-27-15-9-19-7-3-4-8-20(19)27/h3-4,7-9,15H,5-6,10-14,16-18H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
1-(3-indol-1-ylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine has a molecular weight of 370.55 g/mol, XLogP of 1.83, 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)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is sourced from PubChem (CID 111341971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).