N-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide

C17H15ClFN3O — CID 133286036

IUPACN-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide
SMILESN#Cc1cc(Cl)ccc1NCCNC(=O)Cc1cccc(F)c1
InChIInChI=1S/C17H15ClFN3O/c18-14-4-5-16(13(10-14)11-20)21-6-7-22-17(23)9-12-2-1-3-15(19)8-12/h1-5,8,10,21H,6-7,9H2,(H,22,23)
InChIKeyOCZKSZIPDKCGTJ-UHFFFAOYSA-N
MW331.78 g/mol
LogP3.12
Rot. Bonds6

About N-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide

N-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide (PubChem CID 133286036) has the molecular formula C17H15ClFN3O and a molecular weight of 331.78 g/mol. Its IUPAC name is N-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide
PubChem CID133286036
Molecular FormulaC17H15ClFN3O
Molecular Weight331.78 g/mol
Exact Mass331.09
IUPAC NameN-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide
SMILESN#Cc1cc(Cl)ccc1NCCNC(=O)Cc1cccc(F)c1
InChIInChI=1S/C17H15ClFN3O/c18-14-4-5-16(13(10-14)11-20)21-6-7-22-17(23)9-12-2-1-3-15(19)8-12/h1-5,8,10,21H,6-7,9H2,(H,22,23)
InChIKeyOCZKSZIPDKCGTJ-UHFFFAOYSA-N
XLogP3.12
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide
CID 133282125
N-[2-[(5-chloro-6-oxo-1H-pyridazin-4-yl)amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 47089936
2-cyano-N-[3-[[2-(3-fluorophenyl)acetyl]amino]propyl]acetamide
CID 108924377
N-(3-aminopropyl)-2-(3-fluorophenyl)acetamide
CID 24690236
N-[2-[[2-(4-chlorophenyl)acetyl]amino]ethyl]-3-fluorobenzamide
CID 108574697
N-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111293486
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
2-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]acetamide
CID 47161047
5-(4-chloro-2-cyanoanilino)pentanamide
CID 106236844
2-(4-chloro-2-cyanoanilino)ethyl carbamate
CID 83209624
N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide
CID 133285849
2-(3,4-dichlorophenyl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 9051916

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide (CID 133286036) is N-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide is N#Cc1cc(Cl)ccc1NCCNC(=O)Cc1cccc(F)c1.
What is the InChIKey of N-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is OCZKSZIPDKCGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O/c18-14-4-5-16(13(10-14)11-20)21-6-7-22-17(23)9-12-2-1-3-15(19)8-12/h1-5,8,10,21H,6-7,9H2,(H,22,23).
What are the key properties of N-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide?
N-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 331.78 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 133286036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).