2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C18H22ClIN4O2 — CID 111760760

IUPAC2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)cc1)NCc1cccc(OCC(N)=O)c1.I
InChIInChI=1S/C18H21ClN4O2.HI/c1-21-18(22-10-13-5-7-15(19)8-6-13)23-11-14-3-2-4-16(9-14)25-12-17(20)24;/h2-9H,10-12H2,1H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyBSQKTIDSWJJVAV-UHFFFAOYSA-N
MW488.76 g/mol
LogP2.69
Rot. Bonds7

About 2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111760760) has the molecular formula C18H22ClIN4O2 and a molecular weight of 488.76 g/mol. Its IUPAC name is 2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111760760
Molecular FormulaC18H22ClIN4O2
Molecular Weight488.76 g/mol
Exact Mass488.05
IUPAC Name2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)cc1)NCc1cccc(OCC(N)=O)c1.I
InChIInChI=1S/C18H21ClN4O2.HI/c1-21-18(22-10-13-5-7-15(19)8-6-13)23-11-14-3-2-4-16(9-14)25-12-17(20)24;/h2-9H,10-12H2,1H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyBSQKTIDSWJJVAV-UHFFFAOYSA-N
XLogP2.69
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.76
LogP ≤ 52.69
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

2-[3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111762603
2-[3-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999124
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111131759
2-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111769082
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763596
2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111766319
1-[(4-chlorophenyl)methyl]-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111131853
2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991154
2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986176
2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986918

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111760760) is 2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(\NCc1ccc(Cl)cc1)NCc1cccc(OCC(N)=O)c1.I.
What is the InChIKey of 2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is BSQKTIDSWJJVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2.HI/c1-21-18(22-10-13-5-7-15(19)8-6-13)23-11-14-3-2-4-16(9-14)25-12-17(20)24;/h2-9H,10-12H2,1H3,(H2,20,24)(H2,21,22,23);1H.
What are the key properties of 2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 488.76 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111760760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).