1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine

C16H28N4O3S — CID 111781834

IUPAC1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C16H28N4O3S/c1-6-17-15(19-12-16(2,3)20-24(5,21)22)18-11-13-7-9-14(23-4)10-8-13/h7-10,20H,6,11-12H2,1-5H3,(H2,17,18,19)
InChIKeySDGIQNZFRBAEIM-UHFFFAOYSA-N
MW356.49 g/mol
LogP1.08
Rot. Bonds8

About 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine

1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 111781834) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine
PubChem CID111781834
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC Name1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C16H28N4O3S/c1-6-17-15(19-12-16(2,3)20-24(5,21)22)18-11-13-7-9-14(23-4)10-8-13/h7-10,20H,6,11-12H2,1-5H3,(H2,17,18,19)
InChIKeySDGIQNZFRBAEIM-UHFFFAOYSA-N
XLogP1.08
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111112009
1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111787741
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111634911
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781443
1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111782578
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183002
1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111112014
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]guanidine
CID 111783637
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111716313
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111605264
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511753

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine (CID 111781834) is 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(C)NS(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is SDGIQNZFRBAEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S/c1-6-17-15(19-12-16(2,3)20-24(5,21)22)18-11-13-7-9-14(23-4)10-8-13/h7-10,20H,6,11-12H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine?
1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 356.49 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111781834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).