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

C19H30IN3O2 — CID 111158600

IUPAC2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CC1(c2ccc3c(c2)OCO3)CC1)NCC.I
InChIInChI=1S/C19H29N3O2.HI/c1-4-6-11-22(3)18(20-5-2)21-13-19(9-10-19)15-7-8-16-17(12-15)24-14-23-16;/h7-8,12H,4-6,9-11,13-14H2,1-3H3,(H,20,21);1H
InChIKeyAGZJOHUSODBWHK-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.76
Rot. Bonds7

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

2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111158600) has the molecular formula C19H30IN3O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111158600
Molecular FormulaC19H30IN3O2
Molecular Weight459.37 g/mol
Exact Mass459.14
IUPAC Name2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CC1(c2ccc3c(c2)OCO3)CC1)NCC.I
InChIInChI=1S/C19H29N3O2.HI/c1-4-6-11-22(3)18(20-5-2)21-13-19(9-10-19)15-7-8-16-17(12-15)24-14-23-16;/h7-8,12H,4-6,9-11,13-14H2,1-3H3,(H,20,21);1H
InChIKeyAGZJOHUSODBWHK-UHFFFAOYSA-N
XLogP3.76
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
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

2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158534
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383640
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine
CID 111158871
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627875
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941369
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178605
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111080706
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110989964
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine
CID 111159976
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144227
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629416
3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497452

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide (CID 111158600) is 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide is CCCCN(C)/C(=N/CC1(c2ccc3c(c2)OCO3)CC1)NCC.I.
What is the InChIKey of 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is AGZJOHUSODBWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.HI/c1-4-6-11-22(3)18(20-5-2)21-13-19(9-10-19)15-7-8-16-17(12-15)24-14-23-16;/h7-8,12H,4-6,9-11,13-14H2,1-3H3,(H,20,21);1H.
What are the key properties of 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide?
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 459.37 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111158600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).