1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine

C12H28N4O3S — CID 111605245

IUPAC1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)OC)NCCCNS(C)(=O)=O
InChIInChI=1S/C12H28N4O3S/c1-6-13-11(15-10-12(2,3)19-4)14-8-7-9-16-20(5,17)18/h16H,6-10H2,1-5H3,(H2,13,14,15)
InChIKeyBKERIZQVJMFIBO-UHFFFAOYSA-N
MW308.45 g/mol
LogP-0.09
Rot. Bonds9

About 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine

1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine (PubChem CID 111605245) has the molecular formula C12H28N4O3S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine
PubChem CID111605245
Molecular FormulaC12H28N4O3S
Molecular Weight308.45 g/mol
Exact Mass308.19
IUPAC Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)OC)NCCCNS(C)(=O)=O
InChIInChI=1S/C12H28N4O3S/c1-6-13-11(15-10-12(2,3)19-4)14-8-7-9-16-20(5,17)18/h16H,6-10H2,1-5H3,(H2,13,14,15)
InChIKeyBKERIZQVJMFIBO-UHFFFAOYSA-N
XLogP-0.09
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 5-0.09
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-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111606692
1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111608209
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine
CID 109418578
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974594
1-ethyl-3-(2-methoxyethyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111606699
ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate
CID 111607873
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179938
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111606073
2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111239425
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111605693
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111605681
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183002

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine (CID 111605245) is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine is CCN/C(=N\CC(C)(C)OC)NCCCNS(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine?
The InChIKey is BKERIZQVJMFIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O3S/c1-6-13-11(15-10-12(2,3)19-4)14-8-7-9-16-20(5,17)18/h16H,6-10H2,1-5H3,(H2,13,14,15).
What are the key properties of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine?
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine has a molecular weight of 308.45 g/mol, XLogP of -0.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine is sourced from PubChem (CID 111605245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).