1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C21H29IN4O6 — CID 111751730

IUPAC1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C21H28N4O6.HI/c1-28-10-9-22-21(23-13-15-5-7-17(8-6-15)25(26)27)24-14-16-11-18(29-2)20(31-4)19(12-16)30-3;/h5-8,11-12H,9-10,13-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyZKJOVTPNBKFAMX-UHFFFAOYSA-N
MW560.39 g/mol
LogP3.12
Rot. Bonds11

About 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111751730) has the molecular formula C21H29IN4O6 and a molecular weight of 560.39 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111751730
Molecular FormulaC21H29IN4O6
Molecular Weight560.39 g/mol
Exact Mass560.11
IUPAC Name1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C21H28N4O6.HI/c1-28-10-9-22-21(23-13-15-5-7-17(8-6-15)25(26)27)24-14-16-11-18(29-2)20(31-4)19(12-16)30-3;/h5-8,11-12H,9-10,13-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyZKJOVTPNBKFAMX-UHFFFAOYSA-N
XLogP3.12
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111777888
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
1-butan-2-yl-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111843119
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111491683
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111769994
1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110941216
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111202939
1-(2-methoxyethyl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111751163
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 111769523
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111202940
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111768899

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111751730) is 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is COCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZKJOVTPNBKFAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6.HI/c1-28-10-9-22-21(23-13-15-5-7-17(8-6-15)25(26)27)24-14-16-11-18(29-2)20(31-4)19(12-16)30-3;/h5-8,11-12H,9-10,13-14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 560.39 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111751730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).