1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide

C16H23ClIN3O2 — CID 111852257

IUPAC1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cc(Cl)c2c(c1)OCCO2)NCC1CC1.I
InChIInChI=1S/C16H22ClN3O2.HI/c1-18-16(20-10-11-2-3-11)19-5-4-12-8-13(17)15-14(9-12)21-6-7-22-15;/h8-9,11H,2-7,10H2,1H3,(H2,18,19,20);1H
InChIKeyAQRTWPFJWQINDD-UHFFFAOYSA-N
MW451.74 g/mol
LogP2.85
Rot. Bonds5

About 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111852257) has the molecular formula C16H23ClIN3O2 and a molecular weight of 451.74 g/mol. Its IUPAC name is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
PubChem CID111852257
Molecular FormulaC16H23ClIN3O2
Molecular Weight451.74 g/mol
Exact Mass451.05
IUPAC Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cc(Cl)c2c(c1)OCCO2)NCC1CC1.I
InChIInChI=1S/C16H22ClN3O2.HI/c1-18-16(20-10-11-2-3-11)19-5-4-12-8-13(17)15-14(9-12)21-6-7-22-15;/h8-9,11H,2-7,10H2,1H3,(H2,18,19,20);1H
InChIKeyAQRTWPFJWQINDD-UHFFFAOYSA-N
XLogP2.85
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.74
LogP ≤ 52.85
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-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119149259
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980747
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376263
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231789
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192291
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314134
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201226
3-[2-[[N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631787
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 119153362
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585150
1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111196239
3-[2-[[N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631788

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide (CID 111852257) is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide is C/N=C(/NCCc1cc(Cl)c2c(c1)OCCO2)NCC1CC1.I.
What is the InChIKey of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is AQRTWPFJWQINDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2.HI/c1-18-16(20-10-11-2-3-11)19-5-4-12-8-13(17)15-14(9-12)21-6-7-22-15;/h8-9,11H,2-7,10H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide?
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 451.74 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111852257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).