[2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate

C14H18Cl2N2O3 — CID 16539444

IUPAC[2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate
SMILESCCCC(C)NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C14H18Cl2N2O3/c1-3-4-8(2)18-12(19)7-21-14(20)10-5-9(15)6-11(16)13(10)17/h5-6,8H,3-4,7,17H2,1-2H3,(H,18,19)
InChIKeyUWFFAFNHWMXKKE-UHFFFAOYSA-N
MW333.22 g/mol
LogP3.04
Rot. Bonds6

About [2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate

[2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 16539444) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is [2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate
PubChem CID16539444
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name[2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate
SMILESCCCC(C)NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C14H18Cl2N2O3/c1-3-4-8(2)18-12(19)7-21-14(20)10-5-9(15)6-11(16)13(10)17/h5-6,8H,3-4,7,17H2,1-2H3,(H,18,19)
InChIKeyUWFFAFNHWMXKKE-UHFFFAOYSA-N
XLogP3.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620389
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620423
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471728
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 18075378
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-amino-2-methoxybenzoate
CID 61489769
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864829
[2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620514
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 2576888
[2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate
CID 18099486
[2-oxo-2-(pentan-2-ylamino)ethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 4566884
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 7853291

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate (CID 16539444) is [2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate is CCCC(C)NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N.
What is the InChIKey of [2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is UWFFAFNHWMXKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-3-4-8(2)18-12(19)7-21-14(20)10-5-9(15)6-11(16)13(10)17/h5-6,8H,3-4,7,17H2,1-2H3,(H,18,19).
What are the key properties of [2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate?
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 333.22 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 16539444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).