2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C20H33IN4O — CID 111787128

IUPAC2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCc1c[nH]c2c(C)cccc12.I
InChIInChI=1S/C20H32N4O.HI/c1-15(2)14-25-12-6-10-22-20(21-4)23-11-9-17-13-24-19-16(3)7-5-8-18(17)19;/h5,7-8,13,15,24H,6,9-12,14H2,1-4H3,(H2,21,22,23);1H
InChIKeyRZEGNVYDCYAVFR-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.86
Rot. Bonds9

About 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111787128) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111787128
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCc1c[nH]c2c(C)cccc12.I
InChIInChI=1S/C20H32N4O.HI/c1-15(2)14-25-12-6-10-22-20(21-4)23-11-9-17-13-24-19-16(3)7-5-8-18(17)19;/h5,7-8,13,15,24H,6,9-12,14H2,1-4H3,(H2,21,22,23);1H
InChIKeyRZEGNVYDCYAVFR-UHFFFAOYSA-N
XLogP3.86
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.86
H-Bond Donors ≤ 53
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-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110997130
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(2-methylpropyl)guanidine
CID 111781710
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111753394
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111840154
1-cyclopropyl-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111464836
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111785682
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111782543
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111783800
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109403273
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111601756
1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111781702
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111780766

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111787128) is 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCCc1c[nH]c2c(C)cccc12.I.
What is the InChIKey of 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is RZEGNVYDCYAVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-15(2)14-25-12-6-10-22-20(21-4)23-11-9-17-13-24-19-16(3)7-5-8-18(17)19;/h5,7-8,13,15,24H,6,9-12,14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111787128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).