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

C19H24IN3O — CID 111076340

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCc1ccccc1OCC/N=C(\N)Nc1ccc2c(c1)CCC2.I
InChIInChI=1S/C19H23N3O.HI/c1-14-5-2-3-8-18(14)23-12-11-21-19(20)22-17-10-9-15-6-4-7-16(15)13-17;/h2-3,5,8-10,13H,4,6-7,11-12H2,1H3,(H3,20,21,22);1H
InChIKeyCWDCTVYFSAMUCI-UHFFFAOYSA-N
MW437.33 g/mol
LogP3.91
Rot. Bonds5

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

1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111076340) has the molecular formula C19H24IN3O and a molecular weight of 437.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111076340
Molecular FormulaC19H24IN3O
Molecular Weight437.33 g/mol
Exact Mass437.10
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCc1ccccc1OCC/N=C(\N)Nc1ccc2c(c1)CCC2.I
InChIInChI=1S/C19H23N3O.HI/c1-14-5-2-3-8-18(14)23-12-11-21-19(20)22-17-10-9-15-6-4-7-16(15)13-17;/h2-3,5,8-10,13H,4,6-7,11-12H2,1H3,(H3,20,21,22);1H
InChIKeyCWDCTVYFSAMUCI-UHFFFAOYSA-N
XLogP3.91
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 53.91
H-Bond Donors ≤ 52
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-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
CID 111076309
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032707
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]guanidine;hydroiodide
CID 119954360
1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111803567
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044309
2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111803571
2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
CID 111803609
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033085
2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111806150
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine
CID 111044310
2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111025834
2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111801942

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111076340) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide is Cc1ccccc1OCC/N=C(\N)Nc1ccc2c(c1)CCC2.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is CWDCTVYFSAMUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O.HI/c1-14-5-2-3-8-18(14)23-12-11-21-19(20)22-17-10-9-15-6-4-7-16(15)13-17;/h2-3,5,8-10,13H,4,6-7,11-12H2,1H3,(H3,20,21,22);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 437.33 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111076340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).