methyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide

C18H24IN3O2S — CID 111898508

IUPACmethyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(=O)OC)cc1)NCc1ccc(C)s1.I
InChIInChI=1S/C18H23N3O2S.HI/c1-13-4-9-16(24-13)12-21-18(19-2)20-11-10-14-5-7-15(8-6-14)17(22)23-3;/h4-9H,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyHNENQLNNDNCAIZ-UHFFFAOYSA-N
MW473.38 g/mol
LogP3.37
Rot. Bonds6

About methyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide

methyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide (PubChem CID 111898508) has the molecular formula C18H24IN3O2S and a molecular weight of 473.38 g/mol. Its IUPAC name is methyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
PubChem CID111898508
Molecular FormulaC18H24IN3O2S
Molecular Weight473.38 g/mol
Exact Mass473.06
IUPAC Namemethyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(=O)OC)cc1)NCc1ccc(C)s1.I
InChIInChI=1S/C18H23N3O2S.HI/c1-13-4-9-16(24-13)12-21-18(19-2)20-11-10-14-5-7-15(8-6-14)17(22)23-3;/h4-9H,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyHNENQLNNDNCAIZ-UHFFFAOYSA-N
XLogP3.37
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;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

2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111601596
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898823
methyl 4-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111360610
methyl 4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162223
methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 110942174
methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111199397
methyl 6-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111897300
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111899284
methyl 4-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111933422
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897928
2,2-dimethyl-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111899090
methyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111223560

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide (CID 111898508) is methyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide is C/N=C(/NCCc1ccc(C(=O)OC)cc1)NCc1ccc(C)s1.I.
What is the InChIKey of methyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The InChIKey is HNENQLNNDNCAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.HI/c1-13-4-9-16(24-13)12-21-18(19-2)20-11-10-14-5-7-15(8-6-14)17(22)23-3;/h4-9H,10-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of methyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide?
methyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide has a molecular weight of 473.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide is sourced from PubChem (CID 111898508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).