1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C18H26IN5 — CID 111903672

IUPAC1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCc1ccc2c(c1)CCC2.I
InChIInChI=1S/C18H25N5.HI/c1-19-18(20-9-3-11-23-12-4-10-22-23)21-14-15-7-8-16-5-2-6-17(16)13-15;/h4,7-8,10,12-13H,2-3,5-6,9,11,14H2,1H3,(H2,19,20,21);1H
InChIKeyFXFMASFGIJJNSA-UHFFFAOYSA-N
MW439.35 g/mol
LogP2.75
Rot. Bonds6

About 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111903672) has the molecular formula C18H26IN5 and a molecular weight of 439.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111903672
Molecular FormulaC18H26IN5
Molecular Weight439.35 g/mol
Exact Mass439.12
IUPAC Name1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCc1ccc2c(c1)CCC2.I
InChIInChI=1S/C18H25N5.HI/c1-19-18(20-9-3-11-23-12-4-10-22-23)21-14-15-7-8-16-5-2-6-17(16)13-15;/h4,7-8,10,12-13H,2-3,5-6,9,11,14H2,1H3,(H2,19,20,21);1H
InChIKeyFXFMASFGIJJNSA-UHFFFAOYSA-N
XLogP2.75
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-[(4-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111244602
1-butyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine
CID 111150084
2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111901025
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903720
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111413408
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279176
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905098
2-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904272
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111904712
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415458
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906465
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111904582

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111903672) is 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCc1ccc2c(c1)CCC2.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is FXFMASFGIJJNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5.HI/c1-19-18(20-9-3-11-23-12-4-10-22-23)21-14-15-7-8-16-5-2-6-17(16)13-15;/h4,7-8,10,12-13H,2-3,5-6,9,11,14H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 439.35 g/mol, XLogP of 2.75, 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)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111903672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).