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

C22H31IN4O5 — CID 111843119

IUPAC1-butan-2-yl-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N/Cc1cc(OC)c(OC)c(OC)c1)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C22H30N4O5.HI/c1-6-15(2)25-22(23-13-16-7-9-18(10-8-16)26(27)28)24-14-17-11-19(29-3)21(31-5)20(12-17)30-4;/h7-12,15H,6,13-14H2,1-5H3,(H2,23,24,25);1H
InChIKeyKKXCIKVNPPXVBA-UHFFFAOYSA-N
MW558.42 g/mol
LogP4.27
Rot. Bonds10

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

1-butan-2-yl-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111843119) has the molecular formula C22H31IN4O5 and a molecular weight of 558.42 g/mol. Its IUPAC name is 1-butan-2-yl-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111843119
Molecular FormulaC22H31IN4O5
Molecular Weight558.42 g/mol
Exact Mass558.13
IUPAC Name1-butan-2-yl-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N/Cc1cc(OC)c(OC)c(OC)c1)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C22H30N4O5.HI/c1-6-15(2)25-22(23-13-16-7-9-18(10-8-16)26(27)28)24-14-17-11-19(29-3)21(31-5)20(12-17)30-4;/h7-12,15H,6,13-14H2,1-5H3,(H2,23,24,25);1H
InChIKeyKKXCIKVNPPXVBA-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
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

1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111777888
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111751730
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 111769523
1-butan-2-yl-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110944865
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
1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110943269
2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903623
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111382526
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111378398
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111146163
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111768899

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111843119) is 1-butan-2-yl-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCC(C)N/C(=N/Cc1cc(OC)c(OC)c(OC)c1)NCc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 1-butan-2-yl-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KKXCIKVNPPXVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5.HI/c1-6-15(2)25-22(23-13-16-7-9-18(10-8-16)26(27)28)24-14-17-11-19(29-3)21(31-5)20(12-17)30-4;/h7-12,15H,6,13-14H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-butan-2-yl-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-butan-2-yl-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 558.42 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111843119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).