2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide

C13H13Cl2N3O2 — CID 108924318

IUPAC2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide
SMILESN#CCC(=O)NCCCNC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H13Cl2N3O2/c14-9-2-3-11(15)10(8-9)13(20)18-7-1-6-17-12(19)4-5-16/h2-3,8H,1,4,6-7H2,(H,17,19)(H,18,20)
InChIKeyYJZLOKROWOUNLP-UHFFFAOYSA-N
MW314.17 g/mol
LogP2.14
Rot. Bonds6

About 2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide

2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide (PubChem CID 108924318) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide
PubChem CID108924318
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide
SMILESN#CCC(=O)NCCCNC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H13Cl2N3O2/c14-9-2-3-11(15)10(8-9)13(20)18-7-1-6-17-12(19)4-5-16/h2-3,8H,1,4,6-7H2,(H,17,19)(H,18,20)
InChIKeyYJZLOKROWOUNLP-UHFFFAOYSA-N
XLogP2.14
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.14
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

2,4-dichloro-N-[2-[(2-cyanoacetyl)amino]ethyl]benzamide
CID 108570422
2,5-dichloro-N-[2-(methylamino)ethyl]benzamide
CID 62659102
2,5-dichloro-N-[3-(diethylamino)propyl]benzamide
CID 2165306
2-chloro-N-(4-cyanobutyl)-5-hydroxybenzamide
CID 106501017
2,5-dichloro-N-[2-[(4-methylbenzoyl)amino]ethyl]benzamide
CID 108537980
N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyanoacetamide
CID 115173289
2,5-dichloro-N-[2-[(2-hydroxybenzoyl)amino]ethyl]benzamide
CID 108540057
5-chloro-2-methyl-N-[3-(methylamino)propyl]benzamide
CID 82883709
N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide
CID 108924365
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108540671
2,5-dichloro-N-[2-(dimethylcarbamoylamino)ethyl]benzamide
CID 108573425

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide (CID 108924318) is 2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide is N#CCC(=O)NCCCNC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide?
The InChIKey is YJZLOKROWOUNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c14-9-2-3-11(15)10(8-9)13(20)18-7-1-6-17-12(19)4-5-16/h2-3,8H,1,4,6-7H2,(H,17,19)(H,18,20).
What are the key properties of 2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide?
2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide has a molecular weight of 314.17 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[3-[(2-cyanoacetyl)amino]propyl]benzamide is sourced from PubChem (CID 108924318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).