N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

C16H27IN4O2 — CID 111180092

IUPACN-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCCOc1cccc(NC(C)=O)c1)NCC(C)C.I
InChIInChI=1S/C16H26N4O2.HI/c1-12(2)11-19-16(17-4)18-8-9-22-15-7-5-6-14(10-15)20-13(3)21;/h5-7,10,12H,8-9,11H2,1-4H3,(H,20,21)(H2,17,18,19);1H
InChIKeyGHMYQRZYRNICCT-UHFFFAOYSA-N
MW434.32 g/mol
LogP2.46
Rot. Bonds7

About N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (PubChem CID 111180092) has the molecular formula C16H27IN4O2 and a molecular weight of 434.32 g/mol. Its IUPAC name is N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
PubChem CID111180092
Molecular FormulaC16H27IN4O2
Molecular Weight434.32 g/mol
Exact Mass434.12
IUPAC NameN-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCCOc1cccc(NC(C)=O)c1)NCC(C)C.I
InChIInChI=1S/C16H26N4O2.HI/c1-12(2)11-19-16(17-4)18-8-9-22-15-7-5-6-14(10-15)20-13(3)21;/h5-7,10,12H,8-9,11H2,1-4H3,(H,20,21)(H2,17,18,19);1H
InChIKeyGHMYQRZYRNICCT-UHFFFAOYSA-N
XLogP2.46
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.46
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

N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111681760
N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
CID 110966880
N-[3-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111229264
N-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111403659
tert-butyl N-[2-[[N-[2-(3-acetamidophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884423
N-[3-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111575917
N-[3-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111176753
N-[3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111183137
N-[3-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111608171
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179000
N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110936951
N-[3-[2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
CID 110936954

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (CID 111180092) is N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is C/N=C(/NCCOc1cccc(NC(C)=O)c1)NCC(C)C.I.
What is the InChIKey of N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The InChIKey is GHMYQRZYRNICCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.HI/c1-12(2)11-19-16(17-4)18-8-9-22-15-7-5-6-14(10-15)20-13(3)21;/h5-7,10,12H,8-9,11H2,1-4H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide has a molecular weight of 434.32 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111180092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).