1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

C22H39N5O2S — CID 111937365

IUPAC1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCC(C(C)C)N1CCCCCC1
InChIInChI=1S/C22H39N5O2S/c1-5-24-22(25-16-19-10-12-20(13-11-19)30(28,29)23-4)26-17-21(18(2)3)27-14-8-6-7-9-15-27/h10-13,18,21,23H,5-9,14-17H2,1-4H3,(H2,24,25,26)
InChIKeyLVLJHGXWFNXEPT-UHFFFAOYSA-N
MW437.65 g/mol
LogP2.55
Rot. Bonds9

About 1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111937365) has the molecular formula C22H39N5O2S and a molecular weight of 437.65 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111937365
Molecular FormulaC22H39N5O2S
Molecular Weight437.65 g/mol
Exact Mass437.28
IUPAC Name1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCC(C(C)C)N1CCCCCC1
InChIInChI=1S/C22H39N5O2S/c1-5-24-22(25-16-19-10-12-20(13-11-19)30(28,29)23-4)26-17-21(18(2)3)27-14-8-6-7-9-15-27/h10-13,18,21,23H,5-9,14-17H2,1-4H3,(H2,24,25,26)
InChIKeyLVLJHGXWFNXEPT-UHFFFAOYSA-N
XLogP2.55
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 52.55
H-Bond Donors ≤ 53
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-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012426
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111937302
4-[[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111937154
1-ethyl-3-(2-ethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111890928
1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111937161
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111002083
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317000
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111710218
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111202469
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982056
1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110978655

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111937365) is 1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCC(C(C)C)N1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is LVLJHGXWFNXEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2S/c1-5-24-22(25-16-19-10-12-20(13-11-19)30(28,29)23-4)26-17-21(18(2)3)27-14-8-6-7-9-15-27/h10-13,18,21,23H,5-9,14-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 437.65 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111937365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).