1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine

C14H23N3O3S — CID 111235949

IUPAC1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NC(C)COC
InChIInChI=1S/C14H23N3O3S/c1-11(10-20-3)17-14(15-2)16-9-12-5-7-13(8-6-12)21(4,18)19/h5-8,11H,9-10H2,1-4H3,(H2,15,16,17)
InChIKeyATKCPRCAXRILJH-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.79
Rot. Bonds6

About 1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine

1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine (PubChem CID 111235949) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
PubChem CID111235949
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NC(C)COC
InChIInChI=1S/C14H23N3O3S/c1-11(10-20-3)17-14(15-2)16-9-12-5-7-13(8-6-12)21(4,18)19/h5-8,11H,9-10H2,1-4H3,(H2,15,16,17)
InChIKeyATKCPRCAXRILJH-UHFFFAOYSA-N
XLogP0.79
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237570
methyl 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111234412
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111794399
4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 75467563
1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234878
1-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235851
1-(1-methoxypropan-2-yl)-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111234850
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111127340
methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111236987
1-(1-methoxypropan-2-yl)-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111236701
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376716
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111711246

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine (CID 111235949) is 1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine is C/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NC(C)COC.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine?
The InChIKey is ATKCPRCAXRILJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-11(10-20-3)17-14(15-2)16-9-12-5-7-13(8-6-12)21(4,18)19/h5-8,11H,9-10H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine?
1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine has a molecular weight of 313.42 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111235949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).