N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

C17H23IN4O3 — CID 110936951

IUPACN-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCCOc1cccc(NC(C)=O)c1)NCc1ccco1.I
InChIInChI=1S/C17H22N4O3.HI/c1-13(22)21-14-5-3-6-15(11-14)24-10-8-19-17(18-2)20-12-16-7-4-9-23-16;/h3-7,9,11H,8,10,12H2,1-2H3,(H,21,22)(H2,18,19,20);1H
InChIKeyWGDHYPGAMXOXTF-UHFFFAOYSA-N
MW458.30 g/mol
LogP2.60
Rot. Bonds7

About N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (PubChem CID 110936951) has the molecular formula C17H23IN4O3 and a molecular weight of 458.30 g/mol. Its IUPAC name is N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
PubChem CID110936951
Molecular FormulaC17H23IN4O3
Molecular Weight458.30 g/mol
Exact Mass458.08
IUPAC NameN-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCCOc1cccc(NC(C)=O)c1)NCc1ccco1.I
InChIInChI=1S/C17H22N4O3.HI/c1-13(22)21-14-5-3-6-15(11-14)24-10-8-19-17(18-2)20-12-16-7-4-9-23-16;/h3-7,9,11H,8,10,12H2,1-2H3,(H,21,22)(H2,18,19,20);1H
InChIKeyWGDHYPGAMXOXTF-UHFFFAOYSA-N
XLogP2.60
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(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'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111180092
N-[3-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111175101
N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111354021
N-[3-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111267470
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
tert-butyl N-[2-[[N-[2-(3-acetamidophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884423
N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111556211
N-[3-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111608171
N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111577362

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (CID 110936951) is N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is C/N=C(/NCCOc1cccc(NC(C)=O)c1)NCc1ccco1.I.
What is the InChIKey of N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The InChIKey is WGDHYPGAMXOXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3.HI/c1-13(22)21-14-5-3-6-15(11-14)24-10-8-19-17(18-2)20-12-16-7-4-9-23-16;/h3-7,9,11H,8,10,12H2,1-2H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide has a molecular weight of 458.30 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 110936951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).