1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine

C19H33N5O2S — CID 111324506

IUPAC1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1ccccc1NS(C)(=O)=O
InChIInChI=1S/C19H33N5O2S/c1-20-19(21-12-9-15-24-13-7-3-4-8-14-24)22-16-17-10-5-6-11-18(17)23-27(2,25)26/h5-6,10-11,23H,3-4,7-9,12-16H2,1-2H3,(H2,20,21,22)
InChIKeyGAWNDQGWBNJEIN-UHFFFAOYSA-N
MW395.57 g/mol
LogP1.99
Rot. Bonds8

About 1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine

1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine (PubChem CID 111324506) has the molecular formula C19H33N5O2S and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
PubChem CID111324506
Molecular FormulaC19H33N5O2S
Molecular Weight395.57 g/mol
Exact Mass395.24
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1ccccc1NS(C)(=O)=O
InChIInChI=1S/C19H33N5O2S/c1-20-19(21-12-9-15-24-13-7-3-4-8-14-24)22-16-17-10-5-6-11-18(17)23-27(2,25)26/h5-6,10-11,23H,3-4,7-9,12-16H2,1-2H3,(H2,20,21,22)
InChIKeyGAWNDQGWBNJEIN-UHFFFAOYSA-N
XLogP1.99
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 51.99
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)phenyl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411469
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111324778
1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111175069
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111325117
1-[3-(azepan-1-yl)propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111325194
1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110953016
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 75364847
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111215911
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111555967
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001180
2-methyl-1-(2-piperidin-1-ylethyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111415851
1-[3-(azepan-1-yl)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111325304

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine (CID 111324506) is 1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine is C/N=C(/NCCCN1CCCCCC1)NCc1ccccc1NS(C)(=O)=O.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine?
The InChIKey is GAWNDQGWBNJEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2S/c1-20-19(21-12-9-15-24-13-7-3-4-8-14-24)22-16-17-10-5-6-11-18(17)23-27(2,25)26/h5-6,10-11,23H,3-4,7-9,12-16H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine?
1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine has a molecular weight of 395.57 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111324506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).