[2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

C13H16Cl2N2O3 — CID 2620389

IUPAC[2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESCCCCNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C13H16Cl2N2O3/c1-2-3-4-17-11(18)7-20-13(19)9-5-8(14)6-10(15)12(9)16/h5-6H,2-4,7,16H2,1H3,(H,17,18)
InChIKeyVVAZQDRBRUVJDB-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.65
Rot. Bonds6

About [2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

[2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 2620389) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
PubChem CID2620389
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name[2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESCCCCNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C13H16Cl2N2O3/c1-2-3-4-17-11(18)7-20-13(19)9-5-8(14)6-10(15)12(9)16/h5-6H,2-4,7,16H2,1H3,(H,17,18)
InChIKeyVVAZQDRBRUVJDB-UHFFFAOYSA-N
XLogP2.65
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(pentan-2-ylamino)ethyl] 2-amino-3,5-dichlorobenzoate
CID 16539444
[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864446
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620423
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864829
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 16595160
[2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149205
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-3,5-dichlorobenzoate
CID 2620415
[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504665
[2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63663469
[2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620514
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620409

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (CID 2620389) is [2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is CCCCNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is VVAZQDRBRUVJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-2-3-4-17-11(18)7-20-13(19)9-5-8(14)6-10(15)12(9)16/h5-6H,2-4,7,16H2,1H3,(H,17,18).
What are the key properties of [2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
[2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 319.19 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 2620389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).