1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

C22H36IN5O — CID 110997234

IUPAC1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCC(C)(C)N1CC(C)OC(C)C1.I
InChIInChI=1S/C22H35N5O.HI/c1-16-13-27(14-17(2)28-16)22(3,4)15-26-21(23-5)24-11-10-18-12-25-20-9-7-6-8-19(18)20;/h6-9,12,16-17,25H,10-11,13-15H2,1-5H3,(H2,23,24,26);1H
InChIKeyKWGFBPKPOCGMFB-UHFFFAOYSA-N
MW513.47 g/mol
LogP3.38
Rot. Bonds6

About 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110997234) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID110997234
Molecular FormulaC22H36IN5O
Molecular Weight513.47 g/mol
Exact Mass513.20
IUPAC Name1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCC(C)(C)N1CC(C)OC(C)C1.I
InChIInChI=1S/C22H35N5O.HI/c1-16-13-27(14-17(2)28-16)22(3,4)15-26-21(23-5)24-11-10-18-12-25-20-9-7-6-8-19(18)20;/h6-9,12,16-17,25H,10-11,13-15H2,1-5H3,(H2,23,24,26);1H
InChIKeyKWGFBPKPOCGMFB-UHFFFAOYSA-N
XLogP3.38
TPSA64.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111348815
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006492
1-(2-bromoprop-2-enyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119116749
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232344
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110996255
N-[2-(1H-indol-3-yl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153494
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110995538
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110997297
1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996654
1-[2-(diethylamino)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996298
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110996658

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (CID 110997234) is 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)NCC(C)(C)N1CC(C)OC(C)C1.I.
What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is KWGFBPKPOCGMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-16-13-27(14-17(2)28-16)22(3,4)15-26-21(23-5)24-11-10-18-12-25-20-9-7-6-8-19(18)20;/h6-9,12,16-17,25H,10-11,13-15H2,1-5H3,(H2,23,24,26);1H.
What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110997234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).