methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide

C20H28IN3O3S — CID 111861648

IUPACmethyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESCOC(=O)CCN/C(=N\CCc1cccs1)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C20H27N3O3S.HI/c1-15(2)26-17-8-6-16(7-9-17)23-20(22-13-11-19(24)25-3)21-12-10-18-5-4-14-27-18;/h4-9,14-15H,10-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyZIZJAAHAQXVAEK-UHFFFAOYSA-N
MW517.43 g/mol
LogP4.32
Rot. Bonds9

About methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111861648) has the molecular formula C20H28IN3O3S and a molecular weight of 517.43 g/mol. Its IUPAC name is methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111861648
Molecular FormulaC20H28IN3O3S
Molecular Weight517.43 g/mol
Exact Mass517.09
IUPAC Namemethyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESCOC(=O)CCN/C(=N\CCc1cccs1)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C20H27N3O3S.HI/c1-15(2)26-17-8-6-16(7-9-17)23-20(22-13-11-19(24)25-3)21-12-10-18-5-4-14-27-18;/h4-9,14-15H,10-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyZIZJAAHAQXVAEK-UHFFFAOYSA-N
XLogP4.32
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;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-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861645
2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861770
1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861686
N-ethyl-2-[[(4-propan-2-yloxyanilino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111861651
methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111871890
methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111063902
propan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111037107
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861613
3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 75423246
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 109494067
methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate
CID 111866964

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide (CID 111861648) is methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide is COC(=O)CCN/C(=N\CCc1cccs1)Nc1ccc(OC(C)C)cc1.I.
What is the InChIKey of methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is ZIZJAAHAQXVAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S.HI/c1-15(2)26-17-8-6-16(7-9-17)23-20(22-13-11-19(24)25-3)21-12-10-18-5-4-14-27-18;/h4-9,14-15H,10-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 517.43 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111861648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).