1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine

C18H32N4O3S — CID 111640612

IUPAC1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCCC(C)c1ccc(OC)cc1
InChIInChI=1S/C18H32N4O3S/c1-5-26(23,24)22-13-6-12-20-18(19-3)21-14-11-15(2)16-7-9-17(25-4)10-8-16/h7-10,15,22H,5-6,11-14H2,1-4H3,(H2,19,20,21)
InChIKeyCIRXDNQWBFAJNA-UHFFFAOYSA-N
MW384.55 g/mol
LogP1.68
Rot. Bonds11

About 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine

1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine (PubChem CID 111640612) has the molecular formula C18H32N4O3S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
PubChem CID111640612
Molecular FormulaC18H32N4O3S
Molecular Weight384.55 g/mol
Exact Mass384.22
IUPAC Name1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCCC(C)c1ccc(OC)cc1
InChIInChI=1S/C18H32N4O3S/c1-5-26(23,24)22-13-6-12-20-18(19-3)21-14-11-15(2)16-7-9-17(25-4)10-8-16/h7-10,15,22H,5-6,11-14H2,1-4H3,(H2,19,20,21)
InChIKeyCIRXDNQWBFAJNA-UHFFFAOYSA-N
XLogP1.68
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[2-(methanesulfonamido)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641126
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111641627
1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641159
N-cyclopropyl-4-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]butanamide
CID 111640974
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641299
1-[2-(dimethylamino)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641156
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641368
2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111641357
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111641472
1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680831
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641284
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640740

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine (CID 111640612) is 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine is CCS(=O)(=O)NCCCN/C(=N\C)NCCC(C)c1ccc(OC)cc1.
What is the InChIKey of 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The InChIKey is CIRXDNQWBFAJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3S/c1-5-26(23,24)22-13-6-12-20-18(19-3)21-14-11-15(2)16-7-9-17(25-4)10-8-16/h7-10,15,22H,5-6,11-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine has a molecular weight of 384.55 g/mol, XLogP of 1.68, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine is sourced from PubChem (CID 111640612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).