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

C22H31IN4O5 — CID 111777888

IUPAC1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1cc(C/N=C(/NCc2ccc([N+](=O)[O-])cc2)NCC(C)C)cc(OC)c1OC.I
InChIInChI=1S/C22H30N4O5.HI/c1-15(2)12-23-22(24-13-16-6-8-18(9-7-16)26(27)28)25-14-17-10-19(29-3)21(31-5)20(11-17)30-4;/h6-11,15H,12-14H2,1-5H3,(H2,23,24,25);1H
InChIKeyCVAWQICJZJRUIA-UHFFFAOYSA-N
MW558.42 g/mol
LogP4.13
Rot. Bonds10

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

1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111777888) has the molecular formula C22H31IN4O5 and a molecular weight of 558.42 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111777888
Molecular FormulaC22H31IN4O5
Molecular Weight558.42 g/mol
Exact Mass558.13
IUPAC Name1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1cc(C/N=C(/NCc2ccc([N+](=O)[O-])cc2)NCC(C)C)cc(OC)c1OC.I
InChIInChI=1S/C22H30N4O5.HI/c1-15(2)12-23-22(24-13-16-6-8-18(9-7-16)26(27)28)25-14-17-10-19(29-3)21(31-5)20(11-17)30-4;/h6-11,15H,12-14H2,1-5H3,(H2,23,24,25);1H
InChIKeyCVAWQICJZJRUIA-UHFFFAOYSA-N
XLogP4.13
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.42
LogP ≤ 54.13
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 111769523
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-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111751730
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111202939
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111202940
2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903623
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111777621
1-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111494034
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111768899
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111182569
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111217800
1-ethyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376461

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111777888) is 1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is COc1cc(C/N=C(/NCc2ccc([N+](=O)[O-])cc2)NCC(C)C)cc(OC)c1OC.I.
What is the InChIKey of 1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is CVAWQICJZJRUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5.HI/c1-15(2)12-23-22(24-13-16-6-8-18(9-7-16)26(27)28)25-14-17-10-19(29-3)21(31-5)20(11-17)30-4;/h6-11,15H,12-14H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 558.42 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111777888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).