[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate

C13H16Cl2N2O3 — CID 61320652

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
SMILESCCC(C)NC(=O)COC(=O)c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c1-3-7(2)17-11(18)6-20-13(19)8-4-9(14)12(15)10(16)5-8/h4-5,7H,3,6,16H2,1-2H3,(H,17,18)
InChIKeyVVURSURZEALMJW-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.65
Rot. Bonds5

About [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate

[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate (PubChem CID 61320652) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
PubChem CID61320652
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
SMILESCCC(C)NC(=O)COC(=O)c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c1-3-7(2)17-11(18)6-20-13(19)8-4-9(14)12(15)10(16)5-8/h4-5,7H,3,6,16H2,1-2H3,(H,17,18)
InChIKeyVVURSURZEALMJW-UHFFFAOYSA-N
XLogP2.65
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.65
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-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 61320645
(2-methoxy-2-oxoethyl) 3-amino-4,5-dichlorobenzoate
CID 61320846
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471728
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 7860383
4-O-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296484
[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
CID 61486880
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563385
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950546
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
CID 7633615
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950545
2-(2-amino-4-propanoylphenoxy)-N-butan-2-ylacetamide
CID 82064209
butyl 3-amino-4,5-dichlorobenzoate
CID 56828506

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate (CID 61320652) is [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate is CCC(C)NC(=O)COC(=O)c1cc(N)c(Cl)c(Cl)c1.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate?
The InChIKey is VVURSURZEALMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-3-7(2)17-11(18)6-20-13(19)8-4-9(14)12(15)10(16)5-8/h4-5,7H,3,6,16H2,1-2H3,(H,17,18).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate?
[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate has a molecular weight of 319.19 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate is sourced from PubChem (CID 61320652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).