2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide

C12H11Cl2N3O2 — CID 108570422

IUPAC2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide
SMILESN#CCC(=O)NCCNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2N3O2/c13-8-1-2-9(10(14)7-8)12(19)17-6-5-16-11(18)3-4-15/h1-2,7H,3,5-6H2,(H,16,18)(H,17,19)
InChIKeyYXWNAAHXQZHNIA-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.75
Rot. Bonds5

About 2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide

2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide (PubChem CID 108570422) has the molecular formula C12H11Cl2N3O2 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide
PubChem CID108570422
Molecular FormulaC12H11Cl2N3O2
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide
SMILESN#CCC(=O)NCCNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2N3O2/c13-8-1-2-9(10(14)7-8)12(19)17-6-5-16-11(18)3-4-15/h1-2,7H,3,5-6H2,(H,16,18)(H,17,19)
InChIKeyYXWNAAHXQZHNIA-UHFFFAOYSA-N
XLogP1.75
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.75
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

2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide
CID 108924318
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349
2,4-dichloro-N-[2-(ethylamino)ethyl]benzamide;hydrochloride
CID 119509137
2,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496955
2,4-dichloro-N-[2-[(4-phenylbenzoyl)amino]ethyl]benzamide
CID 108570885
2,4-dichloro-N-pent-4-ynylbenzamide
CID 103709106
2,4-dichloro-N-[2-[(3-methylbenzoyl)amino]ethyl]benzamide
CID 108573745
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,4-dichlorobenzamide
CID 108571535
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146
2,4-dichloro-N-nonylbenzamide
CID 3596264
N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyanoacetamide
CID 115173289
N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide
CID 108537322

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide (CID 108570422) is 2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide is N#CCC(=O)NCCNC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide?
The InChIKey is YXWNAAHXQZHNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O2/c13-8-1-2-9(10(14)7-8)12(19)17-6-5-16-11(18)3-4-15/h1-2,7H,3,5-6H2,(H,16,18)(H,17,19).
What are the key properties of 2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide?
2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide has a molecular weight of 300.15 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide is sourced from PubChem (CID 108570422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).