1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C24H33IN4O4 — CID 111374044

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCOc1ccc2c(c1)OCO2.I
InChIInChI=1S/C24H32N4O4.HI/c1-2-25-24(26-9-12-30-21-7-8-22-23(15-21)32-18-31-22)27-16-19-5-3-4-6-20(19)17-28-10-13-29-14-11-28;/h3-8,15H,2,9-14,16-18H2,1H3,(H2,25,26,27);1H
InChIKeyMPBLYNCHQOYEEX-UHFFFAOYSA-N
MW568.46 g/mol
LogP3.00
Rot. Bonds9

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111374044) has the molecular formula C24H33IN4O4 and a molecular weight of 568.46 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111374044
Molecular FormulaC24H33IN4O4
Molecular Weight568.46 g/mol
Exact Mass568.15
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCOc1ccc2c(c1)OCO2.I
InChIInChI=1S/C24H32N4O4.HI/c1-2-25-24(26-9-12-30-21-7-8-22-23(15-21)32-18-31-22)27-16-19-5-3-4-6-20(19)17-28-10-13-29-14-11-28;/h3-8,15H,2,9-14,16-18H2,1H3,(H2,25,26,27);1H
InChIKeyMPBLYNCHQOYEEX-UHFFFAOYSA-N
XLogP3.00
TPSA76.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374882
1-(2-butoxyethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374885
1-ethyl-3-(3-methoxypropyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975941
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937367
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111375164
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111248849
1-[3-(diethylamino)propyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374891
1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111604750
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375760
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111755236
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111846149

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111374044) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCOc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MPBLYNCHQOYEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4.HI/c1-2-25-24(26-9-12-30-21-7-8-22-23(15-21)32-18-31-22)27-16-19-5-3-4-6-20(19)17-28-10-13-29-14-11-28;/h3-8,15H,2,9-14,16-18H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 568.46 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111374044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).