2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide

C17H28IN3O — CID 111025834

IUPAC2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
SMILESCCCCOCCC/N=C(\N)Nc1ccc2c(c1)CCC2.I
InChIInChI=1S/C17H27N3O.HI/c1-2-3-11-21-12-5-10-19-17(18)20-16-9-8-14-6-4-7-15(14)13-16;/h8-9,13H,2-7,10-12H2,1H3,(H3,18,19,20);1H
InChIKeyCNXKWZZFFDDSMN-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.73
Rot. Bonds8

About 2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide

2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide (PubChem CID 111025834) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
PubChem CID111025834
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
SMILESCCCCOCCC/N=C(\N)Nc1ccc2c(c1)CCC2.I
InChIInChI=1S/C17H27N3O.HI/c1-2-3-11-21-12-5-10-19-17(18)20-16-9-8-14-6-4-7-15(14)13-16;/h8-9,13H,2-7,10-12H2,1H3,(H3,18,19,20);1H
InChIKeyCNXKWZZFFDDSMN-UHFFFAOYSA-N
XLogP3.73
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.73
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-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111035824
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-hydroxyethoxy)propyl]guanidine
CID 110018612
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111035662
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111099428
2-(3-cyclohexyloxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111035501
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088263
2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111801942
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-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816505
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819792
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085772
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111066403

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
The IUPAC name of 2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide (CID 111025834) is 2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide is CCCCOCCC/N=C(\N)Nc1ccc2c(c1)CCC2.I.
What is the InChIKey of 2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
The InChIKey is CNXKWZZFFDDSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-2-3-11-21-12-5-10-19-17(18)20-16-9-8-14-6-4-7-15(14)13-16;/h8-9,13H,2-7,10-12H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide is sourced from PubChem (CID 111025834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).