1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine

C20H27N5O5S — CID 136924091

IUPAC1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H27N5O5S/c1-2-30-13-3-12-22-20(23-14-16-4-8-18(9-5-16)25(26)27)24-15-17-6-10-19(11-7-17)31(21,28)29/h4-11H,2-3,12-15H2,1H3,(H2,21,28,29)(H2,22,23,24)
InChIKeyVQLIUTPQZIAJMI-UHFFFAOYSA-N
MW449.53 g/mol
LogP1.90
Rot. Bonds11

About 1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine

1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 136924091) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID136924091
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Name1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H27N5O5S/c1-2-30-13-3-12-22-20(23-14-16-4-8-18(9-5-16)25(26)27)24-15-17-6-10-19(11-7-17)31(21,28)29/h4-11H,2-3,12-15H2,1H3,(H2,21,28,29)(H2,22,23,24)
InChIKeyVQLIUTPQZIAJMI-UHFFFAOYSA-N
XLogP1.90
TPSA148.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.90
H-Bond Donors ≤ 53
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111226947
1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 136922926
1-butan-2-yl-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110944865
1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 136920579
1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 136920582
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111405304
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136707
1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111240543
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111224265
1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111261721
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111768899

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine (CID 136924091) is 1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine is CCOCCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is VQLIUTPQZIAJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-2-30-13-3-12-22-20(23-14-16-4-8-18(9-5-16)25(26)27)24-15-17-6-10-19(11-7-17)31(21,28)29/h4-11H,2-3,12-15H2,1H3,(H2,21,28,29)(H2,22,23,24).
What are the key properties of 1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 449.53 g/mol, XLogP of 1.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 136924091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).