3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate

C20H22ClNO4 — CID 985948

IUPAC3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate
SMILESCC(C)CCOC(=O)c1ccc(NC(=O)COc2ccccc2Cl)cc1
InChIInChI=1S/C20H22ClNO4/c1-14(2)11-12-25-20(24)15-7-9-16(10-8-15)22-19(23)13-26-18-6-4-3-5-17(18)21/h3-10,14H,11-13H2,1-2H3,(H,22,23)
InChIKeyWABMXCJBCOSEOK-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.56
Rot. Bonds8

About 3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate

3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate (PubChem CID 985948) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is 3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Name3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate
PubChem CID985948
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate
SMILESCC(C)CCOC(=O)c1ccc(NC(=O)COc2ccccc2Cl)cc1
InChIInChI=1S/C20H22ClNO4/c1-14(2)11-12-25-20(24)15-7-9-16(10-8-15)22-19(23)13-26-18-6-4-3-5-17(18)21/h3-10,14H,11-13H2,1-2H3,(H,22,23)
InChIKeyWABMXCJBCOSEOK-UHFFFAOYSA-N
XLogP4.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 19169490
3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate
CID 19168857
4-[[2-(2-chlorophenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 2631997
2-(2-chlorophenoxy)-N-phenylacetamide
CID 853450
4-[[2-(2-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 17218233
propyl 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate
CID 7185050
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(2-chlorophenoxy)acetate
CID 2105203
4-tert-butyl-N-[4-[[2-(2-chlorophenoxy)acetyl]amino]phenyl]benzamide
CID 1221634
2-(2-chlorophenoxy)-N-(4-phenylphenyl)acetamide
CID 7926033
2-methoxyethyl 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate
CID 19169315
methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 5254098
2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate
CID 108789465

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate?
The IUPAC name of 3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate (CID 985948) is 3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for 3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate?
The canonical SMILES for 3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate is CC(C)CCOC(=O)c1ccc(NC(=O)COc2ccccc2Cl)cc1.
What is the InChIKey of 3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate?
The InChIKey is WABMXCJBCOSEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-14(2)11-12-25-20(24)15-7-9-16(10-8-15)22-19(23)13-26-18-6-4-3-5-17(18)21/h3-10,14H,11-13H2,1-2H3,(H,22,23).
What are the key properties of 3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate?
3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate has a molecular weight of 375.85 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 985948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).