1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C23H33IN4O5 — CID 111378333

IUPAC1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)c1cc(OC)ccc1OC.I
InChIInChI=1S/C23H32N4O5.HI/c1-5-32-14-6-13-24-23(25-16-18-7-9-19(10-8-18)27(28)29)26-17(2)21-15-20(30-3)11-12-22(21)31-4;/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H2,24,25,26);1H
InChIKeyZIAUBIXFEOOQAR-UHFFFAOYSA-N
MW572.44 g/mol
LogP4.45
Rot. Bonds12

About 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111378333) has the molecular formula C23H33IN4O5 and a molecular weight of 572.44 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111378333
Molecular FormulaC23H33IN4O5
Molecular Weight572.44 g/mol
Exact Mass572.15
IUPAC Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)c1cc(OC)ccc1OC.I
InChIInChI=1S/C23H32N4O5.HI/c1-5-32-14-6-13-24-23(25-16-18-7-9-19(10-8-18)27(28)29)26-17(2)21-15-20(30-3)11-12-22(21)31-4;/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H2,24,25,26);1H
InChIKeyZIAUBIXFEOOQAR-UHFFFAOYSA-N
XLogP4.45
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.44
LogP ≤ 54.45
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 110021246
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111378398
1-butan-2-yl-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110944865
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111657033
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111146163
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111226947
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111541968
2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038306
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111382526
1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111021566
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110913327
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925126

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111378333) is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)c1cc(OC)ccc1OC.I.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZIAUBIXFEOOQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5.HI/c1-5-32-14-6-13-24-23(25-16-18-7-9-19(10-8-18)27(28)29)26-17(2)21-15-20(30-3)11-12-22(21)31-4;/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 572.44 g/mol, XLogP of 4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111378333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).