[2-(3,5-dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

C21H23ClN2O4 — CID 2338785

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H23ClN2O4/c1-14-10-15(2)12-18(11-14)24-19(25)13-28-20(26)4-3-9-23-21(27)16-5-7-17(22)8-6-16/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyBSOVYWUXBRCDOG-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.65
Rot. Bonds8

About [2-(3,5-dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

[2-(3,5-dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 2338785) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID2338785
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H23ClN2O4/c1-14-10-15(2)12-18(11-14)24-19(25)13-28-20(26)4-3-9-23-21(27)16-5-7-17(22)8-6-16/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyBSOVYWUXBRCDOG-UHFFFAOYSA-N
XLogP3.65
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.65
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

4-chloro-N-{[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl}benzamide
CID 9932394
5-(4-chlorophenyl)-3-({[3-(morpholine-4-carbonyl)phenyl]amino}methyl)pyridin-2(1H)-one
CID 92437983
[2-(2-Cyanoanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 16274502
[2-Oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 16280777
N-[3-(3-Chloro-phenylcarbamoyl)-phenyl]-succinamic acid methyl ester
CID 1127161
4-chloro-3-[(methoxyacetyl)amino]-N-(2-methylphenyl)benzamide
CID 1228431
4-chloro-3-[(methoxyacetyl)amino]-N-(2-phenylethyl)benzamide
CID 1228444
4-chloro-3-[(ethoxyacetyl)amino]-N-(2-phenylethyl)benzamide
CID 1732115
4-chloro-N-(2,3-dimethylphenyl)-3-[(ethoxyacetyl)amino]benzamide
CID 1732129
4-chloro-3-[(ethoxyacetyl)amino]-N-phenylbenzamide
CID 1732131
[2-(N-methylanilino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate
CID 2380399
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2384771

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (CID 2338785) is [2-(3,5-dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is Cc1cc(C)cc(NC(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is BSOVYWUXBRCDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-14-10-15(2)12-18(11-14)24-19(25)13-28-20(26)4-3-9-23-21(27)16-5-7-17(22)8-6-16/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 402.88 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 2338785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).