1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine

C18H32N4O3S — CID 109417894

IUPAC1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCCN(CC)S(C)(=O)=O
InChIInChI=1S/C18H32N4O3S/c1-5-19-17(20-13-10-14-22(6-2)26(4,24)25)21-15-18(3,23)16-11-8-7-9-12-16/h7-9,11-12,23H,5-6,10,13-15H2,1-4H3,(H2,19,20,21)
InChIKeyRMSPPENYLKFHRC-UHFFFAOYSA-N
MW384.55 g/mol
LogP1.12
Rot. Bonds10

About 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine

1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine (PubChem CID 109417894) has the molecular formula C18H32N4O3S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine
PubChem CID109417894
Molecular FormulaC18H32N4O3S
Molecular Weight384.55 g/mol
Exact Mass384.22
IUPAC Name1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCCN(CC)S(C)(=O)=O
InChIInChI=1S/C18H32N4O3S/c1-5-19-17(20-13-10-14-22(6-2)26(4,24)25)21-15-18(3,23)16-11-8-7-9-12-16/h7-9,11-12,23H,5-6,10,13-15H2,1-4H3,(H2,19,20,21)
InChIKeyRMSPPENYLKFHRC-UHFFFAOYSA-N
XLogP1.12
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 51.12
H-Bond Donors ≤ 53
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-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419846
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine
CID 109418578
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417596
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111175257
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 109417915
tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109417667
methyl 5-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 109418413
N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 109417678
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(3-imidazol-1-ylpropyl)guanidine
CID 109417756
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006676
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557819

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine (CID 109417894) is 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1ccccc1)NCCCN(CC)S(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine?
The InChIKey is RMSPPENYLKFHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3S/c1-5-19-17(20-13-10-14-22(6-2)26(4,24)25)21-15-18(3,23)16-11-8-7-9-12-16/h7-9,11-12,23H,5-6,10,13-15H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine?
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 384.55 g/mol, XLogP of 1.12, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 109417894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).