1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine

C19H34N4O2S — CID 111172555

IUPAC1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)NC(C)CCc1ccccc1
InChIInChI=1S/C19H34N4O2S/c1-5-20-19(21-15-10-16-23(6-2)26(4,24)25)22-17(3)13-14-18-11-8-7-9-12-18/h7-9,11-12,17H,5-6,10,13-16H2,1-4H3,(H2,20,21,22)
InChIKeyUCJVXSQCXIICPU-UHFFFAOYSA-N
MW382.57 g/mol
LogP2.23
Rot. Bonds11

About 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine

1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111172555) has the molecular formula C19H34N4O2S and a molecular weight of 382.57 g/mol. Its IUPAC name is 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111172555
Molecular FormulaC19H34N4O2S
Molecular Weight382.57 g/mol
Exact Mass382.24
IUPAC Name1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)NC(C)CCc1ccccc1
InChIInChI=1S/C19H34N4O2S/c1-5-20-19(21-15-10-16-23(6-2)26(4,24)25)22-17(3)13-14-18-11-8-7-9-12-18/h7-9,11-12,17H,5-6,10,13-16H2,1-4H3,(H2,20,21,22)
InChIKeyUCJVXSQCXIICPU-UHFFFAOYSA-N
XLogP2.23
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 52.23
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

2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111761605
1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171873
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172208
N-ethyl-N-[3-(4-phenylbutan-2-ylamino)propyl]methanesulfonamide
CID 61014351
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110917856
2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172620
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 110917855
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111196653
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110987534
1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111172137
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111772740
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006676

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine (CID 111172555) is 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine is CCN/C(=N\CCCN(CC)S(C)(=O)=O)NC(C)CCc1ccccc1.
What is the InChIKey of 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is UCJVXSQCXIICPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2S/c1-5-20-19(21-15-10-16-23(6-2)26(4,24)25)22-17(3)13-14-18-11-8-7-9-12-18/h7-9,11-12,17H,5-6,10,13-16H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine?
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 382.57 g/mol, XLogP of 2.23, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111172555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).