1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C21H29ClN4O2S — CID 111986619

IUPAC1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCC(c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C21H29ClN4O2S/c1-23-21(24-14-13-16-5-11-19(12-6-16)29(4,27)28)25-15-20(26(2)3)17-7-9-18(22)10-8-17/h5-12,20H,13-15H2,1-4H3,(H2,23,24,25)
InChIKeyQHEHOJKYFNDDBC-UHFFFAOYSA-N
MW437.01 g/mol
LogP2.75
Rot. Bonds8

About 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111986619) has the molecular formula C21H29ClN4O2S and a molecular weight of 437.01 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111986619
Molecular FormulaC21H29ClN4O2S
Molecular Weight437.01 g/mol
Exact Mass436.17
IUPAC Name1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCC(c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C21H29ClN4O2S/c1-23-21(24-14-13-16-5-11-19(12-6-16)29(4,27)28)25-15-20(26(2)3)17-7-9-18(22)10-8-17/h5-12,20H,13-15H2,1-4H3,(H2,23,24,25)
InChIKeyQHEHOJKYFNDDBC-UHFFFAOYSA-N
XLogP2.75
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 52.75
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-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111835911
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613837
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614290
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614794
1-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111132107
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613234
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613688
1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614275
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229197
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614160
1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613242
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111998986

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111986619) is 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCC(c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is QHEHOJKYFNDDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2S/c1-23-21(24-14-13-16-5-11-19(12-6-16)29(4,27)28)25-15-20(26(2)3)17-7-9-18(22)10-8-17/h5-12,20H,13-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 437.01 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111986619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).