N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide

C21H31IN4OS — CID 111674371

IUPACN-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCCNC(=O)c1ccccc1.I
InChIInChI=1S/C21H30N4OS.HI/c1-3-22-21(25-16-17(2)15-19-11-7-14-27-19)24-13-8-12-23-20(26)18-9-5-4-6-10-18;/h4-7,9-11,14,17H,3,8,12-13,15-16H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyUZOJYOULSJNUPJ-UHFFFAOYSA-N
MW514.48 g/mol
LogP3.92
Rot. Bonds10

About N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide

N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide (PubChem CID 111674371) has the molecular formula C21H31IN4OS and a molecular weight of 514.48 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
PubChem CID111674371
Molecular FormulaC21H31IN4OS
Molecular Weight514.48 g/mol
Exact Mass514.13
IUPAC NameN-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCCNC(=O)c1ccccc1.I
InChIInChI=1S/C21H30N4OS.HI/c1-3-22-21(25-16-17(2)15-19-11-7-14-27-19)24-13-8-12-23-20(26)18-9-5-4-6-10-18;/h4-7,9-11,14,17H,3,8,12-13,15-16H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyUZOJYOULSJNUPJ-UHFFFAOYSA-N
XLogP3.92
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'iodine', 'substructure': 'N/A'}

Analyze N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide 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

N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111673216
N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111673888
1,3-diethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111465195
1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673634
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111674389
N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111342682
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111987590
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111258358
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111674188
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111011828
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111519140
N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109408511

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The IUPAC name of N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide (CID 111674371) is N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide is CCN/C(=N\CC(C)Cc1cccs1)NCCCNC(=O)c1ccccc1.I.
What is the InChIKey of N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The InChIKey is UZOJYOULSJNUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS.HI/c1-3-22-21(25-16-17(2)15-19-11-7-14-27-19)24-13-8-12-23-20(26)18-9-5-4-6-10-18;/h4-7,9-11,14,17H,3,8,12-13,15-16H2,1-2H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide?
N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide has a molecular weight of 514.48 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111674371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).