2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide

C15H21Cl3N4O2 — CID 109464234

IUPAC2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)NCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl3N4O2/c1-3-4-20-13(23)9-22-15(19-2)21-5-6-24-14-11(17)7-10(16)8-12(14)18/h7-8H,3-6,9H2,1-2H3,(H,20,23)(H2,19,21,22)
InChIKeyXSJHYERFCPNXBW-UHFFFAOYSA-N
MW395.72 g/mol
LogP2.72
Rot. Bonds8

About 2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide

2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide (PubChem CID 109464234) has the molecular formula C15H21Cl3N4O2 and a molecular weight of 395.72 g/mol. Its IUPAC name is 2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
PubChem CID109464234
Molecular FormulaC15H21Cl3N4O2
Molecular Weight395.72 g/mol
Exact Mass394.07
IUPAC Name2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)NCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl3N4O2/c1-3-4-20-13(23)9-22-15(19-2)21-5-6-24-14-11(17)7-10(16)8-12(14)18/h7-8H,3-6,9H2,1-2H3,(H,20,23)(H2,19,21,22)
InChIKeyXSJHYERFCPNXBW-UHFFFAOYSA-N
XLogP2.72
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.72
LogP ≤ 52.72
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'}

Analyze 2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide 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-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 109464279
methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate
CID 109464366
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464291
N-methyl-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109464223
1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464313
N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 109464273
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464252
2-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111720464
2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464450
N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109464429
2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 111970986
N-[2-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]ethyl]acetamide
CID 109464268

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide?
The IUPAC name of 2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide (CID 109464234) is 2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide is CCCNC(=O)CN/C(=N\C)NCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide?
The InChIKey is XSJHYERFCPNXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl3N4O2/c1-3-4-20-13(23)9-22-15(19-2)21-5-6-24-14-11(17)7-10(16)8-12(14)18/h7-8H,3-6,9H2,1-2H3,(H,20,23)(H2,19,21,22).
What are the key properties of 2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide?
2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide has a molecular weight of 395.72 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide is sourced from PubChem (CID 109464234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).