1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide

C18H21ClIN3O3 — CID 111176467

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc2c(c1)OCO2)NCc1cccc(Cl)c1.I
InChIInChI=1S/C18H20ClN3O3.HI/c1-20-18(22-11-13-3-2-4-14(19)9-13)21-7-8-23-15-5-6-16-17(10-15)25-12-24-16;/h2-6,9-10H,7-8,11-12H2,1H3,(H2,20,21,22);1H
InChIKeyTXKSQNHDUKDNNR-UHFFFAOYSA-N
MW489.74 g/mol
LogP3.43
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111176467) has the molecular formula C18H21ClIN3O3 and a molecular weight of 489.74 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111176467
Molecular FormulaC18H21ClIN3O3
Molecular Weight489.74 g/mol
Exact Mass489.03
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc2c(c1)OCO2)NCc1cccc(Cl)c1.I
InChIInChI=1S/C18H20ClN3O3.HI/c1-20-18(22-11-13-3-2-4-14(19)9-13)21-7-8-23-15-5-6-16-17(10-15)25-12-24-16;/h2-6,9-10H,7-8,11-12H2,1H3,(H2,20,21,22);1H
InChIKeyTXKSQNHDUKDNNR-UHFFFAOYSA-N
XLogP3.43
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.74
LogP ≤ 53.43
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

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251506
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111366806
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844692
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111845933
1-[(3-chlorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111175984
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377493
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111176422
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine
CID 111846093
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474078
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110964614
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892686
N-[3-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111176753

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111176467) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCOc1ccc2c(c1)OCO2)NCc1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is TXKSQNHDUKDNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3.HI/c1-20-18(22-11-13-3-2-4-14(19)9-13)21-7-8-23-15-5-6-16-17(10-15)25-12-24-16;/h2-6,9-10H,7-8,11-12H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 489.74 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111176467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).