1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide

C21H29IN4O — CID 111028923

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccccc1C(C/N=C(\N)Nc1ccc2c(c1)CCC2)N(C)C.I
InChIInChI=1S/C21H28N4O.HI/c1-25(2)19(18-9-4-5-10-20(18)26-3)14-23-21(22)24-17-12-11-15-7-6-8-16(15)13-17;/h4-5,9-13,19H,6-8,14H2,1-3H3,(H3,22,23,24);1H
InChIKeyBGMNYHOXAQCYRX-UHFFFAOYSA-N
MW480.39 g/mol
LogP3.83
Rot. Bonds6

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111028923) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111028923
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccccc1C(C/N=C(\N)Nc1ccc2c(c1)CCC2)N(C)C.I
InChIInChI=1S/C21H28N4O.HI/c1-25(2)19(18-9-4-5-10-20(18)26-3)14-23-21(22)24-17-12-11-15-7-6-8-16(15)13-17;/h4-5,9-13,19H,6-8,14H2,1-3H3,(H3,22,23,24);1H
InChIKeyBGMNYHOXAQCYRX-UHFFFAOYSA-N
XLogP3.83
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.83
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)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine
CID 111028912
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-phenylethyl]guanidine
CID 111026228
2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-(4-ethylphenyl)guanidine
CID 111028906
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111056448
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111058156
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044309
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine
CID 111044310
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111076340
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052071
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044221
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046955
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111061776

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111028923) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide is COc1ccccc1C(C/N=C(\N)Nc1ccc2c(c1)CCC2)N(C)C.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is BGMNYHOXAQCYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-25(2)19(18-9-4-5-10-20(18)26-3)14-23-21(22)24-17-12-11-15-7-6-8-16(15)13-17;/h4-5,9-13,19H,6-8,14H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 3.83, 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-yl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111028923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).