1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C21H28IN3O2 — CID 111201457

IUPAC1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc2c(c1)CCC2)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C21H27N3O2.HI/c1-22-21(23-13-15-7-9-17-5-4-6-18(17)11-15)24-14-16-8-10-19(25-2)20(12-16)26-3;/h7-12H,4-6,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyBMZAFAOQUGWLGX-UHFFFAOYSA-N
MW481.38 g/mol
LogP3.68
Rot. Bonds6

About 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111201457) has the molecular formula C21H28IN3O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111201457
Molecular FormulaC21H28IN3O2
Molecular Weight481.38 g/mol
Exact Mass481.12
IUPAC Name1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc2c(c1)CCC2)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C21H27N3O2.HI/c1-22-21(23-13-15-7-9-17-5-4-6-18(17)11-15)24-14-16-8-10-19(25-2)20(12-16)26-3;/h7-12H,4-6,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyBMZAFAOQUGWLGX-UHFFFAOYSA-N
XLogP3.68
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111202735
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111201809
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111201807
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111200735
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111201541
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201873
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977782
1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine
CID 111150084
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111201922
N-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111200375
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201189

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111201457) is 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc2c(c1)CCC2)NCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is BMZAFAOQUGWLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.HI/c1-22-21(23-13-15-7-9-17-5-4-6-18(17)11-15)24-14-16-8-10-19(25-2)20(12-16)26-3;/h7-12H,4-6,13-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111201457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).