methyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate

C16H23ClN2O3 — CID 132517383

IUPACmethyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate
SMILESCOC(=O)CCCNc1cc(Cl)ccc1C(=O)NC(C)(C)C
InChIInChI=1S/C16H23ClN2O3/c1-16(2,3)19-15(21)12-8-7-11(17)10-13(12)18-9-5-6-14(20)22-4/h7-8,10,18H,5-6,9H2,1-4H3,(H,19,21)
InChIKeyHGFLIAPYUKPSDM-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.23
Rot. Bonds6

About methyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate

methyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate (PubChem CID 132517383) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is methyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate
PubChem CID132517383
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Namemethyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate
SMILESCOC(=O)CCCNc1cc(Cl)ccc1C(=O)NC(C)(C)C
InChIInChI=1S/C16H23ClN2O3/c1-16(2,3)19-15(21)12-8-7-11(17)10-13(12)18-9-5-6-14(20)22-4/h7-8,10,18H,5-6,9H2,1-4H3,(H,19,21)
InChIKeyHGFLIAPYUKPSDM-UHFFFAOYSA-N
XLogP3.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
CID 43377855
methyl 4-(2,5-difluoroanilino)butanoate
CID 43377845
N-tert-butyl-4-chloro-2-methylbenzamide
CID 59804554
methyl 2-[5-chloro-2-(ethylcarbamoyl)anilino]acetate
CID 47064206
methyl 4-(2-chloro-4-methoxyanilino)butanoate
CID 115233297
methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
CID 55145548
methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606
methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980
methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate
CID 91659527
methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate
CID 146010482
methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916
methyl 4-(3,4-difluoroanilino)butanoate
CID 43377896

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate?
The IUPAC name of methyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate (CID 132517383) is methyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate.
What is the SMILES notation for methyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate?
The canonical SMILES for methyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate is COC(=O)CCCNc1cc(Cl)ccc1C(=O)NC(C)(C)C.
What is the InChIKey of methyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate?
The InChIKey is HGFLIAPYUKPSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-16(2,3)19-15(21)12-8-7-11(17)10-13(12)18-9-5-6-14(20)22-4/h7-8,10,18H,5-6,9H2,1-4H3,(H,19,21).
What are the key properties of methyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate?
methyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate has a molecular weight of 326.82 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(tert-butylcarbamoyl)-5-chloroanilino]butanoate is sourced from PubChem (CID 132517383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).