1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine

C21H35N5O2S — CID 111325414

IUPAC1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C21H35N5O2S/c1-22-21(23-13-6-16-26-14-4-2-3-5-15-26)24-17-18-7-11-20(12-8-18)29(27,28)25-19-9-10-19/h7-8,11-12,19,25H,2-6,9-10,13-17H2,1H3,(H2,22,23,24)
InChIKeyAAQKYCHRZHBRPF-UHFFFAOYSA-N
MW421.61 g/mol
LogP2.06
Rot. Bonds9

About 1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine

1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111325414) has the molecular formula C21H35N5O2S and a molecular weight of 421.61 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine
PubChem CID111325414
Molecular FormulaC21H35N5O2S
Molecular Weight421.61 g/mol
Exact Mass421.25
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C21H35N5O2S/c1-22-21(23-13-6-16-26-14-4-2-3-5-15-26)24-17-18-7-11-20(12-8-18)29(27,28)25-19-9-10-19/h7-8,11-12,19,25H,2-6,9-10,13-17H2,1H3,(H2,22,23,24)
InChIKeyAAQKYCHRZHBRPF-UHFFFAOYSA-N
XLogP2.06
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 52.06
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-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386653
1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111324922
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111387070
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895843
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110917458
1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111324476
N-[3-(azepan-1-yl)propyl]-4-(cyclopropylsulfamoyl)benzamide
CID 30942685
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387069
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609854
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111389877
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402799
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940134

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine (CID 111325414) is 1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine is C/N=C(/NCCCN1CCCCCC1)NCc1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is AAQKYCHRZHBRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2S/c1-22-21(23-13-6-16-26-14-4-2-3-5-15-26)24-17-18-7-11-20(12-8-18)29(27,28)25-19-9-10-19/h7-8,11-12,19,25H,2-6,9-10,13-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine?
1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 421.61 g/mol, XLogP of 2.06, 9 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-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111325414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).