2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C24H30IN5O3 — CID 111866613

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/CCc2ccc3c(c2)OCO3)NCCn2ccnc2)cc1.I
InChIInChI=1S/C24H29N5O3.HI/c1-18(2)32-21-6-4-20(5-7-21)28-24(27-12-14-29-13-11-25-16-29)26-10-9-19-3-8-22-23(15-19)31-17-30-22;/h3-8,11,13,15-16,18H,9-10,12,14,17H2,1-2H3,(H2,26,27,28);1H
InChIKeyJSTRGOMAZKXLJW-UHFFFAOYSA-N
MW563.44 g/mol
LogP4.32
Rot. Bonds9

About 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111866613) has the molecular formula C24H30IN5O3 and a molecular weight of 563.44 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111866613
Molecular FormulaC24H30IN5O3
Molecular Weight563.44 g/mol
Exact Mass563.14
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/CCc2ccc3c(c2)OCO3)NCCn2ccnc2)cc1.I
InChIInChI=1S/C24H29N5O3.HI/c1-18(2)32-21-6-4-20(5-7-21)28-24(27-12-14-29-13-11-25-16-29)26-10-9-19-3-8-22-23(15-19)31-17-30-22;/h3-8,11,13,15-16,18H,9-10,12,14,17H2,1-2H3,(H2,26,27,28);1H
InChIKeyJSTRGOMAZKXLJW-UHFFFAOYSA-N
XLogP4.32
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(2-fluorophenyl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862776
1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861686
3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111866639
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872259
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-imidazol-1-ylethyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111871774
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111379156
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119117096
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111380313
1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872433
2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111892068
1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100635759
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111379294

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111866613) is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(=N/CCc2ccc3c(c2)OCO3)NCCn2ccnc2)cc1.I.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is JSTRGOMAZKXLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3.HI/c1-18(2)32-21-6-4-20(5-7-21)28-24(27-12-14-29-13-11-25-16-29)26-10-9-19-3-8-22-23(15-19)31-17-30-22;/h3-8,11,13,15-16,18H,9-10,12,14,17H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 563.44 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111866613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).