2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide

C19H18ClN3O4 — CID 24569443

IUPAC2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(N(CCC#N)C(=O)COc2ccc([N+](=O)[O-])cc2Cl)cc1C
InChIInChI=1S/C19H18ClN3O4/c1-13-4-5-15(10-14(13)2)22(9-3-8-21)19(24)12-27-18-7-6-16(23(25)26)11-17(18)20/h4-7,10-11H,3,9,12H2,1-2H3
InChIKeyIEKULEPZKBGQKM-UHFFFAOYSA-N
MW387.82 g/mol
LogP4.19
Rot. Bonds7

About 2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide

2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide (PubChem CID 24569443) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
PubChem CID24569443
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(N(CCC#N)C(=O)COc2ccc([N+](=O)[O-])cc2Cl)cc1C
InChIInChI=1S/C19H18ClN3O4/c1-13-4-5-15(10-14(13)2)22(9-3-8-21)19(24)12-27-18-7-6-16(23(25)26)11-17(18)20/h4-7,10-11H,3,9,12H2,1-2H3
InChIKeyIEKULEPZKBGQKM-UHFFFAOYSA-N
XLogP4.19
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 43036548
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616454
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 7832719
2-(2-acetyl-4-fluorophenoxy)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 112818988
2-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethoxy]benzamide
CID 38859069
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 41202509
2-(2-bromo-4-chlorophenoxy)-N-(2-cyanoethyl)-N-(4-methylphenyl)acetamide
CID 2534824
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16528122
N-(2-cyanoethyl)-2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-(3,4-dimethylphenyl)acetamide
CID 38980480
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 41199181
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(1-formylnaphthalen-2-yl)oxyacetamide
CID 52569965
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 24572278

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide (CID 24569443) is 2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(N(CCC#N)C(=O)COc2ccc([N+](=O)[O-])cc2Cl)cc1C.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is IEKULEPZKBGQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-13-4-5-15(10-14(13)2)22(9-3-8-21)19(24)12-27-18-7-6-16(23(25)26)11-17(18)20/h4-7,10-11H,3,9,12H2,1-2H3.
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide?
2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 387.82 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 24569443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).