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

C21H29IN4O5 — CID 111541953

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C21H28N4O5.HI/c1-24(15-17-7-10-19(29-3)13-20(17)30-4)21(22-11-12-28-2)23-14-16-5-8-18(9-6-16)25(26)27;/h5-10,13H,11-12,14-15H2,1-4H3,(H,22,23);1H
InChIKeyPOHCOGSKQKPZGX-UHFFFAOYSA-N
MW544.39 g/mol
LogP3.45
Rot. Bonds10

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

1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111541953) has the molecular formula C21H29IN4O5 and a molecular weight of 544.39 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111541953
Molecular FormulaC21H29IN4O5
Molecular Weight544.39 g/mol
Exact Mass544.12
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C21H28N4O5.HI/c1-24(15-17-7-10-19(29-3)13-20(17)30-4)21(22-11-12-28-2)23-14-16-5-8-18(9-6-16)25(26)27;/h5-10,13H,11-12,14-15H2,1-4H3,(H,22,23);1H
InChIKeyPOHCOGSKQKPZGX-UHFFFAOYSA-N
XLogP3.45
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111541837
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111297457
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296288
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine
CID 111296567
N-(2-amino-2-oxoethyl)-4-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111296249
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
2-[[N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110021147
1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111296474
N-[2-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111297400
methyl 3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111297238
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111541953) is 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is COCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is POHCOGSKQKPZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5.HI/c1-24(15-17-7-10-19(29-3)13-20(17)30-4)21(22-11-12-28-2)23-14-16-5-8-18(9-6-16)25(26)27;/h5-10,13H,11-12,14-15H2,1-4H3,(H,22,23);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 544.39 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111541953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).