1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine

C21H34N4O3S — CID 109437145

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine
SMILESCCN/C(=N\CCCCc1ccc([N+](=O)[O-])cc1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C21H34N4O3S/c1-3-22-21(24-18-9-7-10-20(16-18)29(28)4-2)23-15-6-5-8-17-11-13-19(14-12-17)25(26)27/h11-14,18,20H,3-10,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyNBGZAHRDYNWWOF-UHFFFAOYSA-N
MW422.60 g/mol
LogP3.55
Rot. Bonds10

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine (PubChem CID 109437145) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine
PubChem CID109437145
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine
SMILESCCN/C(=N\CCCCc1ccc([N+](=O)[O-])cc1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C21H34N4O3S/c1-3-22-21(24-18-9-7-10-20(16-18)29(28)4-2)23-15-6-5-8-17-11-13-19(14-12-17)25(26)27/h11-14,18,20H,3-10,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyNBGZAHRDYNWWOF-UHFFFAOYSA-N
XLogP3.55
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 53.55
H-Bond Donors ≤ 52
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 109441351
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
CID 109439109
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440285
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 109441407
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 109438516
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 109438587
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109439917
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439794
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439198

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine (CID 109437145) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine is CCN/C(=N\CCCCc1ccc([N+](=O)[O-])cc1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine?
The InChIKey is NBGZAHRDYNWWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-3-22-21(24-18-9-7-10-20(16-18)29(28)4-2)23-15-6-5-8-17-11-13-19(14-12-17)25(26)27/h11-14,18,20H,3-10,15-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine has a molecular weight of 422.60 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine is sourced from PubChem (CID 109437145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).