1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine

C21H35N5 — CID 111341527

IUPAC1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
SMILESCCN(CC)CCCCN/C(=N\C)NCCCn1ccc2ccccc21
InChIInChI=1S/C21H35N5/c1-4-25(5-2)16-9-8-14-23-21(22-3)24-15-10-17-26-18-13-19-11-6-7-12-20(19)26/h6-7,11-13,18H,4-5,8-10,14-17H2,1-3H3,(H2,22,23,24)
InChIKeyKYTFHXHRGFQUSS-UHFFFAOYSA-N
MW357.55 g/mol
LogP3.32
Rot. Bonds11

About 1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine

1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine (PubChem CID 111341527) has the molecular formula C21H35N5 and a molecular weight of 357.55 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
PubChem CID111341527
Molecular FormulaC21H35N5
Molecular Weight357.55 g/mol
Exact Mass357.29
IUPAC Name1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
SMILESCCN(CC)CCCCN/C(=N\C)NCCCn1ccc2ccccc21
InChIInChI=1S/C21H35N5/c1-4-25(5-2)16-9-8-14-23-21(22-3)24-15-10-17-26-18-13-19-11-6-7-12-20(19)26/h6-7,11-13,18H,4-5,8-10,14-17H2,1-3H3,(H2,22,23,24)
InChIKeyKYTFHXHRGFQUSS-UHFFFAOYSA-N
XLogP3.32
TPSA44.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(dimethylamino)propyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341203
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
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
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-(dimethylamino)-2-methylpropyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341237
1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111341693
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-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110944723

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine?
The IUPAC name of 1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine (CID 111341527) is 1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine is CCN(CC)CCCCN/C(=N\C)NCCCn1ccc2ccccc21.
What is the InChIKey of 1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine?
The InChIKey is KYTFHXHRGFQUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5/c1-4-25(5-2)16-9-8-14-23-21(22-3)24-15-10-17-26-18-13-19-11-6-7-12-20(19)26/h6-7,11-13,18H,4-5,8-10,14-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine?
1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine has a molecular weight of 357.55 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine is sourced from PubChem (CID 111341527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).