1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine

C16H27ClN4O2S — CID 111293493

IUPAC1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine
SMILESCCN/C(=N\CCCNS(=O)(=O)CC)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H27ClN4O2S/c1-4-18-16(19-11-6-12-20-24(22,23)5-2)21(3)13-14-7-9-15(17)10-8-14/h7-10,20H,4-6,11-13H2,1-3H3,(H,18,19)
InChIKeyAMZHUFZYRHWNDW-UHFFFAOYSA-N
MW374.94 g/mol
LogP2.07
Rot. Bonds9

About 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine

1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine (PubChem CID 111293493) has the molecular formula C16H27ClN4O2S and a molecular weight of 374.94 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine
PubChem CID111293493
Molecular FormulaC16H27ClN4O2S
Molecular Weight374.94 g/mol
Exact Mass374.15
IUPAC Name1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine
SMILESCCN/C(=N\CCCNS(=O)(=O)CC)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H27ClN4O2S/c1-4-18-16(19-11-6-12-20-24(22,23)5-2)21(3)13-14-7-9-15(17)10-8-14/h7-10,20H,4-6,11-13H2,1-3H3,(H,18,19)
InChIKeyAMZHUFZYRHWNDW-UHFFFAOYSA-N
XLogP2.07
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide
CID 111283152
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111293421
3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111293828
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylethyl)guanidine
CID 111294167
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine
CID 111294135
3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299532
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111293672
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(2-methylsulfonylethyl)guanidine
CID 111289077
2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271274
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine
CID 111305705
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286905

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine (CID 111293493) is 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine is CCN/C(=N\CCCNS(=O)(=O)CC)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine?
The InChIKey is AMZHUFZYRHWNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4O2S/c1-4-18-16(19-11-6-12-20-24(22,23)5-2)21(3)13-14-7-9-15(17)10-8-14/h7-10,20H,4-6,11-13H2,1-3H3,(H,18,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine?
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine has a molecular weight of 374.94 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine is sourced from PubChem (CID 111293493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).