N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

C17H23IN4O2 — CID 111354021

IUPACN-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCc1cccc(NC(C)=O)c1.I
InChIInChI=1S/C17H22N4O2.HI/c1-13(22)21-15-6-3-5-14(11-15)12-20-17(18-2)19-9-8-16-7-4-10-23-16;/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,22)(H2,18,19,20);1H
InChIKeyPOPMHJBITYEODX-UHFFFAOYSA-N
MW442.30 g/mol
LogP2.76
Rot. Bonds6

About N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111354021) has the molecular formula C17H23IN4O2 and a molecular weight of 442.30 g/mol. Its IUPAC name is N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111354021
Molecular FormulaC17H23IN4O2
Molecular Weight442.30 g/mol
Exact Mass442.09
IUPAC NameN-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCc1cccc(NC(C)=O)c1.I
InChIInChI=1S/C17H22N4O2.HI/c1-13(22)21-15-6-3-5-14(11-15)12-20-17(18-2)19-9-8-16-7-4-10-23-16;/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,22)(H2,18,19,20);1H
InChIKeyPOPMHJBITYEODX-UHFFFAOYSA-N
XLogP2.76
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111134733
1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354355
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111355284
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111134401
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111354941
N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110936951
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 110915530
N-[3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111379540
N-[3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 110941954
1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111356535
N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111233234
N-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 111128629

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 111354021) is N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is C/N=C(\NCCc1ccco1)NCc1cccc(NC(C)=O)c1.I.
What is the InChIKey of N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is POPMHJBITYEODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.HI/c1-13(22)21-15-6-3-5-14(11-15)12-20-17(18-2)19-9-8-16-7-4-10-23-16;/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 442.30 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111354021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).