N-[2-(cyanoamino)ethyl]-2-(3,4-dichlorophenoxy)acetamide

C11H11Cl2N3O2 — CID 154687601

IUPACN-[2-(cyanoamino)ethyl]-2-(3,4-dichlorophenoxy)acetamide
SMILESN#CNCCNC(=O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2N3O2/c12-9-2-1-8(5-10(9)13)18-6-11(17)16-4-3-15-7-14/h1-2,5,15H,3-4,6H2,(H,16,17)
InChIKeyKYORFLCMKCICAP-UHFFFAOYSA-N
MW288.13 g/mol
LogP1.56
Rot. Bonds6

About N-[2-(cyanoamino)ethyl]-2-(3,4-dichlorophenoxy)acetamide

N-[2-(cyanoamino)ethyl]-2-(3,4-dichlorophenoxy)acetamide (PubChem CID 154687601) has the molecular formula C11H11Cl2N3O2 and a molecular weight of 288.13 g/mol. Its IUPAC name is N-[2-(cyanoamino)ethyl]-2-(3,4-dichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(cyanoamino)ethyl]-2-(3,4-dichlorophenoxy)acetamide
PubChem CID154687601
Molecular FormulaC11H11Cl2N3O2
Molecular Weight288.13 g/mol
Exact Mass287.02
IUPAC NameN-[2-(cyanoamino)ethyl]-2-(3,4-dichlorophenoxy)acetamide
SMILESN#CNCCNC(=O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2N3O2/c12-9-2-1-8(5-10(9)13)18-6-11(17)16-4-3-15-7-14/h1-2,5,15H,3-4,6H2,(H,16,17)
InChIKeyKYORFLCMKCICAP-UHFFFAOYSA-N
XLogP1.56
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-(3,4-dichlorophenoxy)acetamide;hydrochloride
CID 119382882
2-(3,4-dichlorophenoxy)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119505786
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl carbamate
CID 175188468
2-(3,4-dichlorophenoxy)-N-(2-thiophen-2-ylethyl)acetamide
CID 7604220
N-(2-chloroprop-2-enyl)-2-(3,4-dichlorophenoxy)acetamide
CID 115636790
2-(3,4-dichlorophenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 7604221
N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide
CID 108537322
2-(3,4-dichlorophenoxy)-N-[3-(2-fluorophenoxy)propyl]acetamide
CID 39490271
2-(4-chloro-3-methylphenoxy)-N-[8-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]octyl]acetamide
CID 17233325
2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide
CID 146366190
2-(3,4-dichlorophenoxy)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride
CID 119534551
2-(3,4-dichlorophenoxy)-N-[(2-fluorophenyl)methyl]acetamide
CID 9196943

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanoamino)ethyl]-2-(3,4-dichlorophenoxy)acetamide?
The IUPAC name of N-[2-(cyanoamino)ethyl]-2-(3,4-dichlorophenoxy)acetamide (CID 154687601) is N-[2-(cyanoamino)ethyl]-2-(3,4-dichlorophenoxy)acetamide.
What is the SMILES notation for N-[2-(cyanoamino)ethyl]-2-(3,4-dichlorophenoxy)acetamide?
The canonical SMILES for N-[2-(cyanoamino)ethyl]-2-(3,4-dichlorophenoxy)acetamide is N#CNCCNC(=O)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(cyanoamino)ethyl]-2-(3,4-dichlorophenoxy)acetamide?
The InChIKey is KYORFLCMKCICAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O2/c12-9-2-1-8(5-10(9)13)18-6-11(17)16-4-3-15-7-14/h1-2,5,15H,3-4,6H2,(H,16,17).
What are the key properties of N-[2-(cyanoamino)ethyl]-2-(3,4-dichlorophenoxy)acetamide?
N-[2-(cyanoamino)ethyl]-2-(3,4-dichlorophenoxy)acetamide has a molecular weight of 288.13 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanoamino)ethyl]-2-(3,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 154687601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).