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

C17H26IN3O2 — CID 111797284

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCC1CC1)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C17H25N3O2.HI/c1-18-17(19-9-2-3-13-4-5-13)20-10-8-14-6-7-15-16(11-14)22-12-21-15;/h6-7,11,13H,2-5,8-10,12H2,1H3,(H2,18,19,20);1H
InChIKeyDZRBDYIMZFZAOQ-UHFFFAOYSA-N
MW431.32 g/mol
LogP2.93
Rot. Bonds7

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111797284) has the molecular formula C17H26IN3O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111797284
Molecular FormulaC17H26IN3O2
Molecular Weight431.32 g/mol
Exact Mass431.11
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCC1CC1)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C17H25N3O2.HI/c1-18-17(19-9-2-3-13-4-5-13)20-10-8-14-6-7-15-16(11-14)22-12-21-15;/h6-7,11,13H,2-5,8-10,12H2,1H3,(H2,18,19,20);1H
InChIKeyDZRBDYIMZFZAOQ-UHFFFAOYSA-N
XLogP2.93
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 52.93
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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111380150
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224355
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-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647015
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
CID 111379699
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-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine;hydroiodide
CID 111380464
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine
CID 111379227
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111380544
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
CID 111380250
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide (CID 111797284) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCC1CC1)NCCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is DZRBDYIMZFZAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.HI/c1-18-17(19-9-2-3-13-4-5-13)20-10-8-14-6-7-15-16(11-14)22-12-21-15;/h6-7,11,13H,2-5,8-10,12H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 431.32 g/mol, XLogP of 2.93, 7 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]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111797284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).