1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide

C19H32IN5 — CID 111766146

IUPAC1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCCNC(C)(C)C.I
InChIInChI=1S/C19H31N5.HI/c1-19(2,3)23-13-12-22-18(20-4)21-11-7-14-24-15-10-16-8-5-6-9-17(16)24;/h5-6,8-10,15,23H,7,11-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyUJDFNJWZIHGGQY-UHFFFAOYSA-N
MW457.40 g/mol
LogP3.20
Rot. Bonds7

About 1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide

1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111766146) has the molecular formula C19H32IN5 and a molecular weight of 457.40 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111766146
Molecular FormulaC19H32IN5
Molecular Weight457.40 g/mol
Exact Mass457.17
IUPAC Name1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCCNC(C)(C)C.I
InChIInChI=1S/C19H31N5.HI/c1-19(2,3)23-13-12-22-18(20-4)21-11-7-14-24-15-10-16-8-5-6-9-17(16)24;/h5-6,8-10,15,23H,7,11-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyUJDFNJWZIHGGQY-UHFFFAOYSA-N
XLogP3.20
TPSA53.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 53.20
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111341670
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
1-[2-(dimethylamino)-2-methylpropyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341237
N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111341750
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-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111341640
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide (CID 111766146) is 1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide is C/N=C(/NCCCn1ccc2ccccc21)NCCNC(C)(C)C.I.
What is the InChIKey of 1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is UJDFNJWZIHGGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5.HI/c1-19(2,3)23-13-12-22-18(20-4)21-11-7-14-24-15-10-16-8-5-6-9-17(16)24;/h5-6,8-10,15,23H,7,11-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111766146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).