2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine

C21H28N4O4 — CID 111769523

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(/NCc2ccc([N+](=O)[O-])cc2)NCC(C)C)cc1OC
InChIInChI=1S/C21H28N4O4/c1-15(2)12-22-21(23-13-16-5-8-18(9-6-16)25(26)27)24-14-17-7-10-19(28-3)20(11-17)29-4/h5-11,15H,12-14H2,1-4H3,(H2,22,23,24)
InChIKeyCRYJNZLXAVVIAG-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.50
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111769523) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
PubChem CID111769523
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(/NCc2ccc([N+](=O)[O-])cc2)NCC(C)C)cc1OC
InChIInChI=1S/C21H28N4O4/c1-15(2)12-22-21(23-13-16-5-8-18(9-6-16)25(26)27)24-14-17-7-10-19(28-3)20(11-17)29-4/h5-11,15H,12-14H2,1-4H3,(H2,22,23,24)
InChIKeyCRYJNZLXAVVIAG-UHFFFAOYSA-N
XLogP3.50
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111777888
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111202940
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111202939
2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903623
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-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206
1-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111494034
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111768899
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111777621
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide
CID 17374683

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine (CID 111769523) is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine is COc1ccc(C/N=C(/NCc2ccc([N+](=O)[O-])cc2)NCC(C)C)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is CRYJNZLXAVVIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-15(2)12-22-21(23-13-16-5-8-18(9-6-16)25(26)27)24-14-17-7-10-19(28-3)20(11-17)29-4/h5-11,15H,12-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 400.48 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111769523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).