2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine

C20H27N3O3S — CID 111685968

IUPAC2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C20H27N3O3S/c1-15-6-5-7-18(12-15)26-16(2)13-22-20(21-3)23-14-17-8-10-19(11-9-17)27(4,24)25/h5-12,16H,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyPZLASGFFQHBZKV-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.53
Rot. Bonds7

About 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine

2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine (PubChem CID 111685968) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
PubChem CID111685968
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C20H27N3O3S/c1-15-6-5-7-18(12-15)26-16(2)13-22-20(21-3)23-14-17-8-10-19(11-9-17)27(4,24)25/h5-12,16H,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyPZLASGFFQHBZKV-UHFFFAOYSA-N
XLogP2.53
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.53
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'}

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Related Compounds

1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685518
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111660001
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111686060
1-[4-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111686102
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111685579
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685456
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111679437
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111685520
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111685162
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111685333
methyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111685999
N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111685454

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine (CID 111685968) is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine is C/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCC(C)Oc1cccc(C)c1.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine?
The InChIKey is PZLASGFFQHBZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-15-6-5-7-18(12-15)26-16(2)13-22-20(21-3)23-14-17-8-10-19(11-9-17)27(4,24)25/h5-12,16H,13-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine?
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine has a molecular weight of 389.52 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111685968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).