1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C19H29IN4O — CID 109383885

IUPAC1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cccc(C)c12)N(C)CC1CCOC1.I
InChIInChI=1S/C19H28N4O.HI/c1-14-5-4-6-17-18(14)16(11-22-17)7-9-21-19(20-2)23(3)12-15-8-10-24-13-15;/h4-6,11,15,22H,7-10,12-13H2,1-3H3,(H,20,21);1H
InChIKeyGSJBMJWURIHHMD-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.18
Rot. Bonds5

About 1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109383885) has the molecular formula C19H29IN4O and a molecular weight of 456.37 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109383885
Molecular FormulaC19H29IN4O
Molecular Weight456.37 g/mol
Exact Mass456.14
IUPAC Name1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cccc(C)c12)N(C)CC1CCOC1.I
InChIInChI=1S/C19H28N4O.HI/c1-14-5-4-6-17-18(14)16(11-22-17)7-9-21-19(20-2)23(3)12-15-8-10-24-13-15;/h4-6,11,15,22H,7-10,12-13H2,1-3H3,(H,20,21);1H
InChIKeyGSJBMJWURIHHMD-UHFFFAOYSA-N
XLogP3.18
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648467
1,2-dimethyl-3-[3-(N-methylanilino)propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383919
3-[2-(3-methoxy-4-methylphenyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382264
3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384532
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 109386552
3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381421
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382515
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383952
3-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109407511

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109383885) is 1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2cccc(C)c12)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is GSJBMJWURIHHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.HI/c1-14-5-4-6-17-18(14)16(11-22-17)7-9-21-19(20-2)23(3)12-15-8-10-24-13-15;/h4-6,11,15,22H,7-10,12-13H2,1-3H3,(H,20,21);1H.
What are the key properties of 1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109383885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).