N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide

C16H24Cl3IN4O2 — CID 109464273

IUPACN,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCC(C)(C)C(=O)NC.I
InChIInChI=1S/C16H23Cl3N4O2.HI/c1-16(2,14(24)20-3)9-23-15(21-4)22-5-6-25-13-11(18)7-10(17)8-12(13)19;/h7-8H,5-6,9H2,1-4H3,(H,20,24)(H2,21,22,23);1H
InChIKeyBBLWGZLELZDIEC-UHFFFAOYSA-N
MW537.66 g/mol
LogP3.58
Rot. Bonds7

About N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide

N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 109464273) has the molecular formula C16H24Cl3IN4O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID109464273
Molecular FormulaC16H24Cl3IN4O2
Molecular Weight537.66 g/mol
Exact Mass536.00
IUPAC NameN,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCC(C)(C)C(=O)NC.I
InChIInChI=1S/C16H23Cl3N4O2.HI/c1-16(2,14(24)20-3)9-23-15(21-4)22-5-6-25-13-11(18)7-10(17)8-12(13)19;/h7-8H,5-6,9H2,1-4H3,(H,20,24)(H2,21,22,23);1H
InChIKeyBBLWGZLELZDIEC-UHFFFAOYSA-N
XLogP3.58
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.58
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'}

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Related Compounds

1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464313
methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate
CID 109464366
N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 109464279
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464291
2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 109464234
N-methyl-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109464223
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
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464252
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464413
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464333
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464235

Frequently Asked Questions

What is the IUPAC name of N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 109464273) is N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCC(C)(C)C(=O)NC.I.
What is the InChIKey of N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is BBLWGZLELZDIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl3N4O2.HI/c1-16(2,14(24)20-3)9-23-15(21-4)22-5-6-25-13-11(18)7-10(17)8-12(13)19;/h7-8H,5-6,9H2,1-4H3,(H,20,24)(H2,21,22,23);1H.
What are the key properties of N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 537.66 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 109464273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).