N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

C18H30ClIN4O2 — CID 111419228

IUPACN-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)N(C)CCOc1cccc(Cl)c1.I
InChIInChI=1S/C18H29ClN4O2.HI/c1-18(2,3)16(24)21-9-10-22-17(20-4)23(5)11-12-25-15-8-6-7-14(19)13-15;/h6-8,13H,9-12H2,1-5H3,(H,20,22)(H,21,24);1H
InChIKeyISZCJJUXIBCYOX-UHFFFAOYSA-N
MW496.82 g/mol
LogP3.01
Rot. Bonds7

About N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111419228) has the molecular formula C18H30ClIN4O2 and a molecular weight of 496.82 g/mol. Its IUPAC name is N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111419228
Molecular FormulaC18H30ClIN4O2
Molecular Weight496.82 g/mol
Exact Mass496.11
IUPAC NameN-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)N(C)CCOc1cccc(Cl)c1.I
InChIInChI=1S/C18H29ClN4O2.HI/c1-18(2,3)16(24)21-9-10-22-17(20-4)23(5)11-12-25-15-8-6-7-14(19)13-15;/h6-8,13H,9-12H2,1-5H3,(H,20,22)(H,21,24);1H
InChIKeyISZCJJUXIBCYOX-UHFFFAOYSA-N
XLogP3.01
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.82
LogP ≤ 53.01
H-Bond Donors ≤ 52
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

N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111419229
1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111985177
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111305788
N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111419461
2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985163
1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111419192
2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111419205
tert-butyl N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111306014
methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 111273542
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111294953
N-[2-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111273615
N-[2-(3-ethoxyphenoxy)ethyl]-2,2-dimethylpropanamide
CID 113100569

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 111419228) is N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)(C)C)N(C)CCOc1cccc(Cl)c1.I.
What is the InChIKey of N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is ISZCJJUXIBCYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O2.HI/c1-18(2,3)16(24)21-9-10-22-17(20-4)23(5)11-12-25-15-8-6-7-14(19)13-15;/h6-8,13H,9-12H2,1-5H3,(H,20,22)(H,21,24);1H.
What are the key properties of N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 496.82 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111419228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).