1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

C21H34IN5 — CID 110996654

IUPAC1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCCCCC1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C21H33N5.HI/c1-22-21(23-12-8-16-26-14-6-2-3-7-15-26)24-13-11-18-17-25-20-10-5-4-9-19(18)20;/h4-5,9-10,17,25H,2-3,6-8,11-16H2,1H3,(H2,22,23,24);1H
InChIKeyAVEOUYXEAHWBKF-UHFFFAOYSA-N
MW483.44 g/mol
LogP3.76
Rot. Bonds7

About 1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110996654) has the molecular formula C21H34IN5 and a molecular weight of 483.44 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID110996654
Molecular FormulaC21H34IN5
Molecular Weight483.44 g/mol
Exact Mass483.19
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCCCCC1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C21H33N5.HI/c1-22-21(23-12-8-16-26-14-6-2-3-7-15-26)24-13-11-18-17-25-20-10-5-4-9-19(18)20;/h4-5,9-10,17,25H,2-3,6-8,11-16H2,1H3,(H2,22,23,24);1H
InChIKeyAVEOUYXEAHWBKF-UHFFFAOYSA-N
XLogP3.76
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 53.76
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-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 110995758
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111888512
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 110996166
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111973628
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111972146
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996202
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111499832
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018200
1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
CID 111984656
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996918
1-(3-cyclopentyloxypropyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110996137
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (CID 110996654) is 1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN1CCCCCC1)NCCc1c[nH]c2ccccc12.I.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is AVEOUYXEAHWBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5.HI/c1-22-21(23-12-8-16-26-14-6-2-3-7-15-26)24-13-11-18-17-25-20-10-5-4-9-19(18)20;/h4-5,9-10,17,25H,2-3,6-8,11-16H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 483.44 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110996654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).