2-(4-chloro-2-nitrophenoxy)-N-[(2,5-dimethylphenyl)-phenylmethyl]acetamide

C23H21ClN2O4 — CID 2958439

IUPAC2-(4-chloro-2-nitrophenoxy)-N-[(2,5-dimethylphenyl)-phenylmethyl]acetamide
SMILESCc1ccc(C)c(C(NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)c1
InChIInChI=1S/C23H21ClN2O4/c1-15-8-9-16(2)19(12-15)23(17-6-4-3-5-7-17)25-22(27)14-30-21-11-10-18(24)13-20(21)26(28)29/h3-13,23H,14H2,1-2H3,(H,25,27)
InChIKeyZEDKNEZVAMPCQK-UHFFFAOYSA-N
MW424.88 g/mol
LogP5.15
Rot. Bonds7

About 2-(4-chloro-2-nitrophenoxy)-N-[(2,5-dimethylphenyl)-phenylmethyl]acetamide

2-(4-chloro-2-nitrophenoxy)-N-[(2,5-dimethylphenyl)-phenylmethyl]acetamide (PubChem CID 2958439) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)-N-[(2,5-dimethylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)-N-[(2,5-dimethylphenyl)-phenylmethyl]acetamide
PubChem CID2958439
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name2-(4-chloro-2-nitrophenoxy)-N-[(2,5-dimethylphenyl)-phenylmethyl]acetamide
SMILESCc1ccc(C)c(C(NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)c1
InChIInChI=1S/C23H21ClN2O4/c1-15-8-9-16(2)19(12-15)23(17-6-4-3-5-7-17)25-22(27)14-30-21-11-10-18(24)13-20(21)26(28)29/h3-13,23H,14H2,1-2H3,(H,25,27)
InChIKeyZEDKNEZVAMPCQK-UHFFFAOYSA-N
XLogP5.15
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.88
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chloro-2-nitrophenoxy)acetamide
CID 164946774
N-[1-(4-chlorophenyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 60356606
2-(4-chloro-2-nitrophenoxy)-N-cyclohexylacetamide
CID 973131
2-(4-chloro-2-nitrophenoxy)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 2959206
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-chloro-2-nitrophenoxy)acetamide
CID 168296086
N-[(2-bromophenyl)(phenyl)methyl]-2-(4-chloro-2-nitrophenoxy)acetamide
CID 2959606
2-(4-chloro-2-nitrophenoxy)-N-[(4-methoxyphenyl)(phenyl)methyl]acetamide
CID 2960157
2-(4-Chloro-2-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 21973379
2-(4-Chloro-2-nitro-phenoxy)-1-[4-(4-fluoro-benzyl)-(2R,5S)-2,5-dimethyl-piperazin-1-yl]-ethanone
CID 44431525
2-(4-Chloro-2-nitrophenoxy)-1-[3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 59908738
2-(4-chloro-2-nitro-phenoxy)-1-[4-(4-fluoro-benzyl)-(2R)-2-methyl-piperazin-1-yl]-ethanone
CID 60060631
2-(4-chloro-2-nitrophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297191

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenoxy)-N-[(2,5-dimethylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)-N-[(2,5-dimethylphenyl)-phenylmethyl]acetamide (CID 2958439) is 2-(4-chloro-2-nitrophenoxy)-N-[(2,5-dimethylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)-N-[(2,5-dimethylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)-N-[(2,5-dimethylphenyl)-phenylmethyl]acetamide is Cc1ccc(C)c(C(NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)c1.
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)-N-[(2,5-dimethylphenyl)-phenylmethyl]acetamide?
The InChIKey is ZEDKNEZVAMPCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-15-8-9-16(2)19(12-15)23(17-6-4-3-5-7-17)25-22(27)14-30-21-11-10-18(24)13-20(21)26(28)29/h3-13,23H,14H2,1-2H3,(H,25,27).
What are the key properties of 2-(4-chloro-2-nitrophenoxy)-N-[(2,5-dimethylphenyl)-phenylmethyl]acetamide?
2-(4-chloro-2-nitrophenoxy)-N-[(2,5-dimethylphenyl)-phenylmethyl]acetamide has a molecular weight of 424.88 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)-N-[(2,5-dimethylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 2958439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).