1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine

C19H35N5O2S — CID 111390073

IUPAC1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
SMILESCCN(CCCN/C(=N/C)NCCCN(CC)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C19H35N5O2S/c1-5-23(18-12-8-7-9-13-18)16-10-14-21-19(20-3)22-15-11-17-24(6-2)27(4,25)26/h7-9,12-13H,5-6,10-11,14-17H2,1-4H3,(H2,20,21,22)
InChIKeyFXYNFPDSUCDMIB-UHFFFAOYSA-N
MW397.59 g/mol
LogP1.74
Rot. Bonds12

About 1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine

1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine (PubChem CID 111390073) has the molecular formula C19H35N5O2S and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
PubChem CID111390073
Molecular FormulaC19H35N5O2S
Molecular Weight397.59 g/mol
Exact Mass397.25
IUPAC Name1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
SMILESCCN(CCCN/C(=N/C)NCCCN(CC)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C19H35N5O2S/c1-5-23(18-12-8-7-9-13-18)16-10-14-21-19(20-3)22-15-11-17-24(6-2)27(4,25)26/h7-9,12-13H,5-6,10-11,14-17H2,1-4H3,(H2,20,21,22)
InChIKeyFXYNFPDSUCDMIB-UHFFFAOYSA-N
XLogP1.74
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111390055
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942288
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111389929
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111390290
3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111390255
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359649
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111390201
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354606
1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111831864
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403144

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine?
The IUPAC name of 1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine (CID 111390073) is 1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine is CCN(CCCN/C(=N/C)NCCCN(CC)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of 1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine?
The InChIKey is FXYNFPDSUCDMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O2S/c1-5-23(18-12-8-7-9-13-18)16-10-14-21-19(20-3)22-15-11-17-24(6-2)27(4,25)26/h7-9,12-13H,5-6,10-11,14-17H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine?
1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine has a molecular weight of 397.59 g/mol, XLogP of 1.74, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine is sourced from PubChem (CID 111390073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).