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

C17H26IN3O3 — CID 110941369

IUPAC2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CC1)NCCOC.I
InChIInChI=1S/C17H25N3O3.HI/c1-3-18-16(19-8-9-21-2)20-11-17(6-7-17)13-4-5-14-15(10-13)23-12-22-14;/h4-5,10H,3,6-9,11-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyPFMLIHQOUCKEIA-UHFFFAOYSA-N
MW447.32 g/mol
LogP2.27
Rot. Bonds7

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

2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 110941369) has the molecular formula C17H26IN3O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID110941369
Molecular FormulaC17H26IN3O3
Molecular Weight447.32 g/mol
Exact Mass447.10
IUPAC Name2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CC1)NCCOC.I
InChIInChI=1S/C17H25N3O3.HI/c1-3-18-16(19-8-9-21-2)20-11-17(6-7-17)13-4-5-14-15(10-13)23-12-22-14;/h4-5,10H,3,6-9,11-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyPFMLIHQOUCKEIA-UHFFFAOYSA-N
XLogP2.27
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627875
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405731
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine
CID 110926705
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178605
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229954
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629416
tert-butyl N-[2-[[N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885183
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
CID 111717940
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111279845
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110989964
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976134
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975387

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide (CID 110941369) is 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide is CCN/C(=N\CC1(c2ccc3c(c2)OCO3)CC1)NCCOC.I.
What is the InChIKey of 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is PFMLIHQOUCKEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3.HI/c1-3-18-16(19-8-9-21-2)20-11-17(6-7-17)13-4-5-14-15(10-13)23-12-22-14;/h4-5,10H,3,6-9,11-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 447.32 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 110941369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).