2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine

C16H26Cl2N4O2S — CID 111720229

IUPAC2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
SMILESCCN/C(=N\CCCc1ccc(Cl)cc1Cl)NCCCNS(C)(=O)=O
InChIInChI=1S/C16H26Cl2N4O2S/c1-3-19-16(21-10-5-11-22-25(2,23)24)20-9-4-6-13-7-8-14(17)12-15(13)18/h7-8,12,22H,3-6,9-11H2,1-2H3,(H2,19,20,21)
InChIKeyBNDFLJUSVJRWPR-UHFFFAOYSA-N
MW409.38 g/mol
LogP2.42
Rot. Bonds10

About 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine

2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine (PubChem CID 111720229) has the molecular formula C16H26Cl2N4O2S and a molecular weight of 409.38 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
PubChem CID111720229
Molecular FormulaC16H26Cl2N4O2S
Molecular Weight409.38 g/mol
Exact Mass408.12
IUPAC Name2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
SMILESCCN/C(=N\CCCc1ccc(Cl)cc1Cl)NCCCNS(C)(=O)=O
InChIInChI=1S/C16H26Cl2N4O2S/c1-3-19-16(21-10-5-11-22-25(2,23)24)20-9-4-6-13-7-8-14(17)12-15(13)18/h7-8,12,22H,3-6,9-11H2,1-2H3,(H2,19,20,21)
InChIKeyBNDFLJUSVJRWPR-UHFFFAOYSA-N
XLogP2.42
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.42
H-Bond Donors ≤ 53
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

2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111720294
N-[2-[[N'-[3-(2,4-dichlorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111720291
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111720395
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111720297
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111371766
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111901681
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine
CID 111417447
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111310731
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974594
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111636070
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-nonylguanidine;hydroiodide
CID 111385956
2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111239425

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine?
The IUPAC name of 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine (CID 111720229) is 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine.
What is the SMILES notation for 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine?
The canonical SMILES for 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine is CCN/C(=N\CCCc1ccc(Cl)cc1Cl)NCCCNS(C)(=O)=O.
What is the InChIKey of 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine?
The InChIKey is BNDFLJUSVJRWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Cl2N4O2S/c1-3-19-16(21-10-5-11-22-25(2,23)24)20-9-4-6-13-7-8-14(17)12-15(13)18/h7-8,12,22H,3-6,9-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine?
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine has a molecular weight of 409.38 g/mol, XLogP of 2.42, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine is sourced from PubChem (CID 111720229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).