2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide

C20H25ClN4O3 — CID 111985163

IUPAC2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(/NCc1cccc(OCC(N)=O)c1)N(C)CCOc1cccc(Cl)c1
InChIInChI=1S/C20H25ClN4O3/c1-23-20(25(2)9-10-27-18-8-4-6-16(21)12-18)24-13-15-5-3-7-17(11-15)28-14-19(22)26/h3-8,11-12H,9-10,13-14H2,1-2H3,(H2,22,26)(H,23,24)
InChIKeyBVRJFFTXBAKNFW-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.29
Rot. Bonds9

About 2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide

2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111985163) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111985163
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(/NCc1cccc(OCC(N)=O)c1)N(C)CCOc1cccc(Cl)c1
InChIInChI=1S/C20H25ClN4O3/c1-23-20(25(2)9-10-27-18-8-4-6-16(21)12-18)24-13-15-5-3-7-17(11-15)28-14-19(22)26/h3-8,11-12H,9-10,13-14H2,1-2H3,(H2,22,26)(H,23,24)
InChIKeyBVRJFFTXBAKNFW-UHFFFAOYSA-N
XLogP2.29
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111305660
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332
2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984166
2-[3-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide
CID 111419126
N-ethyl-2-[3-[[[N-[2-(4-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111419019
N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111419229
2-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984124
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111419228
2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760760
1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111419192
2-[3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984246

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111985163) is 2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide is C/N=C(/NCc1cccc(OCC(N)=O)c1)N(C)CCOc1cccc(Cl)c1.
What is the InChIKey of 2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is BVRJFFTXBAKNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-23-20(25(2)9-10-27-18-8-4-6-16(21)12-18)24-13-15-5-3-7-17(11-15)28-14-19(22)26/h3-8,11-12H,9-10,13-14H2,1-2H3,(H2,22,26)(H,23,24).
What are the key properties of 2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 404.90 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111985163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).