N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide

C13H14ClN3O3 — CID 108537322

IUPACN-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide
SMILESN#CCC(=O)NCCNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O3/c14-10-1-3-11(4-2-10)20-9-13(19)17-8-7-16-12(18)5-6-15/h1-4H,5,7-9H2,(H,16,18)(H,17,19)
InChIKeyMMRDUUYCBLTZDR-UHFFFAOYSA-N
MW295.73 g/mol
LogP0.86
Rot. Bonds7

About N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide

N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide (PubChem CID 108537322) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide
PubChem CID108537322
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC NameN-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide
SMILESN#CCC(=O)NCCNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O3/c14-10-1-3-11(4-2-10)20-9-13(19)17-8-7-16-12(18)5-6-15/h1-4H,5,7-9H2,(H,16,18)(H,17,19)
InChIKeyMMRDUUYCBLTZDR-UHFFFAOYSA-N
XLogP0.86
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-N-(3-cyanopropyl)acetamide
CID 62668489
methyl N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]carbamate
CID 108573294
N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide
CID 20985280
N-(4-chlorobutyl)-2-(4-chlorophenoxy)acetamide
CID 106845414
2-(4-chlorophenoxy)-N-[2-(propylamino)ethyl]acetamide
CID 62658790
2-(4-chlorophenoxy)-N-[2-(diethylcarbamoylamino)ethyl]acetamide
CID 108573295
N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-3-methoxybenzamide
CID 40718388
2-(4-chlorophenoxy)-N-(5-iodopentyl)acetamide
CID 107322523
3-chloro-N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2,2-dimethylpropanamide
CID 108573287
2-(4-chlorophenoxy)-N-[2-(2-hydroxypropylamino)ethyl]acetamide
CID 104593764
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-cyanophenoxy)acetamide
CID 7582555
N'-(2-chloroacetyl)-2-(4-chlorophenoxy)acetohydrazide
CID 2468236

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide?
The IUPAC name of N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide (CID 108537322) is N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide.
What is the SMILES notation for N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide?
The canonical SMILES for N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide is N#CCC(=O)NCCNC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide?
The InChIKey is MMRDUUYCBLTZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c14-10-1-3-11(4-2-10)20-9-13(19)17-8-7-16-12(18)5-6-15/h1-4H,5,7-9H2,(H,16,18)(H,17,19).
What are the key properties of N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide?
N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide has a molecular weight of 295.73 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide is sourced from PubChem (CID 108537322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).