1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine

C17H30N4O2S — CID 111390055

IUPAC1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESCCN(CCCN/C(=N/C)NCCCS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C17H30N4O2S/c1-4-21(16-10-6-5-7-11-16)14-8-12-19-17(18-2)20-13-9-15-24(3,22)23/h5-7,10-11H,4,8-9,12-15H2,1-3H3,(H2,18,19,20)
InChIKeyAVMPPRRDUHETFW-UHFFFAOYSA-N
MW354.52 g/mol
LogP1.50
Rot. Bonds10

About 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine

1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 111390055) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
PubChem CID111390055
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESCCN(CCCN/C(=N/C)NCCCS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C17H30N4O2S/c1-4-21(16-10-6-5-7-11-16)14-8-12-19-17(18-2)20-13-9-15-24(3,22)23/h5-7,10-11H,4,8-9,12-15H2,1-3H3,(H2,18,19,20)
InChIKeyAVMPPRRDUHETFW-UHFFFAOYSA-N
XLogP1.50
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 51.50
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]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111390073
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
methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111390152
3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111390255
1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111831864
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111390201
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111390095
1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111768020

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine (CID 111390055) is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine is CCN(CCCN/C(=N/C)NCCCS(C)(=O)=O)c1ccccc1.
What is the InChIKey of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is AVMPPRRDUHETFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-4-21(16-10-6-5-7-11-16)14-8-12-19-17(18-2)20-13-9-15-24(3,22)23/h5-7,10-11H,4,8-9,12-15H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 354.52 g/mol, XLogP of 1.50, 10 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]-2-methyl-3-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111390055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).