1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide

C21H26IN3O2 — CID 111776101

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc2c(c1)OCO2)NC1CC1c1ccccc1C.I
InChIInChI=1S/C21H25N3O2.HI/c1-14-5-3-4-6-16(14)17-12-18(17)24-21(22-2)23-10-9-15-7-8-19-20(11-15)26-13-25-19;/h3-8,11,17-18H,9-10,12-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyAZMPNJYTASFIQS-UHFFFAOYSA-N
MW479.36 g/mol
LogP3.61
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide (PubChem CID 111776101) has the molecular formula C21H26IN3O2 and a molecular weight of 479.36 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
PubChem CID111776101
Molecular FormulaC21H26IN3O2
Molecular Weight479.36 g/mol
Exact Mass479.11
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc2c(c1)OCO2)NC1CC1c1ccccc1C.I
InChIInChI=1S/C21H25N3O2.HI/c1-14-5-3-4-6-16(14)17-12-18(17)24-21(22-2)23-10-9-15-7-8-19-20(11-15)26-13-25-19;/h3-8,11,17-18H,9-10,12-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyAZMPNJYTASFIQS-UHFFFAOYSA-N
XLogP3.61
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 53.61
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-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111380119
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110933628
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360289
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine
CID 111844166
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111589419
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589420
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256765
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362476
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide
CID 111797284

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide (CID 111776101) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc2c(c1)OCO2)NC1CC1c1ccccc1C.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide?
The InChIKey is AZMPNJYTASFIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.HI/c1-14-5-3-4-6-16(14)17-12-18(17)24-21(22-2)23-10-9-15-7-8-19-20(11-15)26-13-25-19;/h3-8,11,17-18H,9-10,12-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide has a molecular weight of 479.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 111776101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).