1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine

C21H30N4O2S — CID 111066409

IUPAC1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\Cc1ccc(C)cc1)Nc1ccccc1
InChIInChI=1S/C21H30N4O2S/c1-4-28(26,27)25(3)16-8-15-22-21(24-20-9-6-5-7-10-20)23-17-19-13-11-18(2)12-14-19/h5-7,9-14H,4,8,15-17H2,1-3H3,(H2,22,23,24)
InChIKeyIAGOTDIEDQZZBI-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.22
Rot. Bonds9

About 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine

1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine (PubChem CID 111066409) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine.

Molecular Properties

Compound Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
PubChem CID111066409
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\Cc1ccc(C)cc1)Nc1ccccc1
InChIInChI=1S/C21H30N4O2S/c1-4-28(26,27)25(3)16-8-15-22-21(24-20-9-6-5-7-10-20)23-17-19-13-11-18(2)12-14-19/h5-7,9-14H,4,8,15-17H2,1-3H3,(H2,22,23,24)
InChIKeyIAGOTDIEDQZZBI-UHFFFAOYSA-N
XLogP3.22
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111066411
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111066410
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111062609
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111062608
2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
CID 111046617
3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide
CID 111077915
2-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylacetamide
CID 111032184
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111092895
N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide
CID 111066149
2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide
CID 111465101
2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide
CID 111722130
3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111439294

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine (CID 111066409) is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine.
What is the SMILES notation for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The canonical SMILES for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine is CCS(=O)(=O)N(C)CCCN/C(=N\Cc1ccc(C)cc1)Nc1ccccc1.
What is the InChIKey of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The InChIKey is IAGOTDIEDQZZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-4-28(26,27)25(3)16-8-15-22-21(24-20-9-6-5-7-10-20)23-17-19-13-11-18(2)12-14-19/h5-7,9-14H,4,8,15-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine has a molecular weight of 402.56 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine is sourced from PubChem (CID 111066409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).