N-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide

C21H20Cl3FN2O3 — CID 138632654

IUPACN-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide
SMILESCC1(NCCOc2ccc(Cl)cc2F)C=C(NC(=O)COc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H20Cl3FN2O3/c1-21(26-6-7-29-19-5-2-13(22)8-18(19)25)10-14(11-21)27-20(28)12-30-15-3-4-16(23)17(24)9-15/h2-5,8-10,26H,6-7,11-12H2,1H3,(H,27,28)
InChIKeyGSIHGCONLPIJDA-UHFFFAOYSA-N
MW473.76 g/mol
LogP5.00
Rot. Bonds9

About N-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide

N-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide (PubChem CID 138632654) has the molecular formula C21H20Cl3FN2O3 and a molecular weight of 473.76 g/mol. Its IUPAC name is N-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide
PubChem CID138632654
Molecular FormulaC21H20Cl3FN2O3
Molecular Weight473.76 g/mol
Exact Mass472.05
IUPAC NameN-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide
SMILESCC1(NCCOc2ccc(Cl)cc2F)C=C(NC(=O)COc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H20Cl3FN2O3/c1-21(26-6-7-29-19-5-2-13(22)8-18(19)25)10-14(11-21)27-20(28)12-30-15-3-4-16(23)17(24)9-15/h2-5,8-10,26H,6-7,11-12H2,1H3,(H,27,28)
InChIKeyGSIHGCONLPIJDA-UHFFFAOYSA-N
XLogP5.00
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.76
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(3-chlorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]acetamide
CID 155302885
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-fluoro-6-methyl-3-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide
CID 138632385
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-1-methylcyclobut-2-en-1-yl]acetamide
CID 138632288
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-3-(3-chlorophenoxy)propanamide
CID 155302750
2-(3,4-dichlorophenoxy)-N-[3-(2-fluorophenoxy)propyl]acetamide
CID 39490271
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide
CID 138632294
4-chloro-N-[5-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-methoxyphenyl]-2-fluorobenzamide
CID 55890330
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[[3-(dimethylamino)phenyl]methoxy]acetamide
CID 155303192
N-(2-amino-5-chlorophenyl)-2-(3-chloro-4-fluorophenoxy)acetamide
CID 63878984
N-(5-chloro-2-fluorophenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 2554397
2-(3-chloro-4-fluorophenoxy)-N-(2-chloro-5-methylsulfonylphenyl)acetamide
CID 7432976
2-(3,4-dichlorophenoxy)-N-(3,5-dimethoxyphenyl)acetamide
CID 2706581

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide?
The IUPAC name of N-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide (CID 138632654) is N-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide.
What is the SMILES notation for N-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide?
The canonical SMILES for N-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide is CC1(NCCOc2ccc(Cl)cc2F)C=C(NC(=O)COc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of N-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide?
The InChIKey is GSIHGCONLPIJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3FN2O3/c1-21(26-6-7-29-19-5-2-13(22)8-18(19)25)10-14(11-21)27-20(28)12-30-15-3-4-16(23)17(24)9-15/h2-5,8-10,26H,6-7,11-12H2,1H3,(H,27,28).
What are the key properties of N-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide?
N-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide has a molecular weight of 473.76 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-chloro-2-fluorophenoxy)ethylamino]-3-methylcyclobuten-1-yl]-2-(3,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 138632654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).