2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide

C13H16ClN3O3 — CID 28572795

IUPAC2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide
SMILESCOc1cc(NCC(=O)NCCC#N)c(OC)cc1Cl
InChIInChI=1S/C13H16ClN3O3/c1-19-11-7-10(12(20-2)6-9(11)14)17-8-13(18)16-5-3-4-15/h6-7,17H,3,5,8H2,1-2H3,(H,16,18)
InChIKeyLBGKUZAMOMDZLQ-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.80
Rot. Bonds7

About 2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide

2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide (PubChem CID 28572795) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide
PubChem CID28572795
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide
SMILESCOc1cc(NCC(=O)NCCC#N)c(OC)cc1Cl
InChIInChI=1S/C13H16ClN3O3/c1-19-11-7-10(12(20-2)6-9(11)14)17-8-13(18)16-5-3-4-15/h6-7,17H,3,5,8H2,1-2H3,(H,16,18)
InChIKeyLBGKUZAMOMDZLQ-UHFFFAOYSA-N
XLogP1.80
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2,5-dimethoxyanilino)-N-(3-methoxypropyl)acetamide
CID 60652992
2-(4-chloro-2,5-dimethoxyanilino)acetonitrile
CID 28572786
N-carbamoyl-2-(4-chloro-2,5-dimethoxyanilino)acetamide
CID 28572784
2-(4-chloro-2,5-dimethoxyanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 108997009
3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 43082744
3-(4-chloro-2,5-dimethoxyanilino)propanamide
CID 43132016
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2-cyanoanilino)acetamide
CID 109011243
N-(4-chloro-2,5-dimethoxyphenyl)-2-(5-chloro-2-methoxyanilino)acetamide
CID 42026368
2-(4-chloro-2,5-dimethoxyanilino)-N-(3,4-dichlorophenyl)acetamide
CID 9106808
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2,5-dimethoxyanilino)acetamide
CID 109009482
3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid
CID 28898071
N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide
CID 28585854

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide (CID 28572795) is 2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide is COc1cc(NCC(=O)NCCC#N)c(OC)cc1Cl.
What is the InChIKey of 2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide?
The InChIKey is LBGKUZAMOMDZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-19-11-7-10(12(20-2)6-9(11)14)17-8-13(18)16-5-3-4-15/h6-7,17H,3,5,8H2,1-2H3,(H,16,18).
What are the key properties of 2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide?
2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide has a molecular weight of 297.74 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 28572795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).