[2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

C20H21ClN2O4 — CID 78762583

IUPAC[2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCc1cccc(NC(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClN2O4/c1-14-4-2-5-17(12-14)23-18(24)13-27-19(25)6-3-11-22-20(26)15-7-9-16(21)10-8-15/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,22,26)(H,23,24)
InChIKeyFXJHJUOTFRBCGA-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.34
Rot. Bonds8

About [2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

[2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 78762583) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID78762583
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCc1cccc(NC(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClN2O4/c1-14-4-2-5-17(12-14)23-18(24)13-27-19(25)6-3-11-22-20(26)15-7-9-16(21)10-8-15/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,22,26)(H,23,24)
InChIKeyFXJHJUOTFRBCGA-UHFFFAOYSA-N
XLogP3.34
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.34
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-(methylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 4795054
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827357
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 30051564
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 32698206
[2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate
CID 84603861
[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167454
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 2389753
[2-(3-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867150
[2-(3-methylanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665890
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 31145900
(2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 2493229
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 27915905

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (CID 78762583) is [2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is Cc1cccc(NC(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is FXJHJUOTFRBCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-14-4-2-5-17(12-14)23-18(24)13-27-19(25)6-3-11-22-20(26)15-7-9-16(21)10-8-15/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,22,26)(H,23,24).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
[2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 388.85 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 78762583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).