1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide

C17H27IN4 — CID 110944723

IUPAC1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C17H26N4.HI/c1-4-14(2)20-17(18-3)19-11-7-12-21-13-10-15-8-5-6-9-16(15)21;/h5-6,8-10,13-14H,4,7,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyYXZXYSWPRVEGJT-UHFFFAOYSA-N
MW414.34 g/mol
LogP3.61
Rot. Bonds6

About 1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide

1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 110944723) has the molecular formula C17H27IN4 and a molecular weight of 414.34 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
PubChem CID110944723
Molecular FormulaC17H27IN4
Molecular Weight414.34 g/mol
Exact Mass414.13
IUPAC Name1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C17H26N4.HI/c1-4-14(2)20-17(18-3)19-11-7-12-21-13-10-15-8-5-6-9-16(15)21;/h5-6,8-10,13-14H,4,7,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyYXZXYSWPRVEGJT-UHFFFAOYSA-N
XLogP3.61
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 53.61
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
1-(3-indol-1-ylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111341640
1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341691
1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111766146
1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111341528
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-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111341136
1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341527
1-(3-indol-1-ylpropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111342033
1-butan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 110943652

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide (CID 110944723) is 1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide is CCC(C)N/C(=N\C)NCCCn1ccc2ccccc21.I.
What is the InChIKey of 1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is YXZXYSWPRVEGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4.HI/c1-4-14(2)20-17(18-3)19-11-7-12-21-13-10-15-8-5-6-9-16(15)21;/h5-6,8-10,13-14H,4,7,11-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 414.34 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110944723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).