[3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate

C12H14Cl2N2O3 — CID 107199189

IUPAC[3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate
SMILESCCNC(=O)CCOC(=O)c1cc(N)cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O3/c1-2-16-10(17)3-4-19-12(18)8-5-7(15)6-9(13)11(8)14/h5-6H,2-4,15H2,1H3,(H,16,17)
InChIKeyBPJQLCMFBBBGAM-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.26
Rot. Bonds5

About [3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate

[3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate (PubChem CID 107199189) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is [3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate.

Molecular Properties

Compound Name[3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate
PubChem CID107199189
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name[3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate
SMILESCCNC(=O)CCOC(=O)c1cc(N)cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O3/c1-2-16-10(17)3-4-19-12(18)8-5-7(15)6-9(13)11(8)14/h5-6H,2-4,15H2,1H3,(H,16,17)
InChIKeyBPJQLCMFBBBGAM-UHFFFAOYSA-N
XLogP2.26
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.26
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

5-amino-2,3-dichloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide
CID 107185821
5-amino-2,3-dichloro-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 107184920
3-hydroxybutyl 5-amino-2,3-dichlorobenzoate
CID 107199119
2-ethylbutyl 5-amino-2,3-dichlorobenzoate
CID 107199210
[3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate
CID 62326124
[3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
CID 62325208
[3-(ethylamino)-3-oxopropyl] 2-amino-5-methoxybenzoate
CID 62325038
5-amino-2,3-dichloro-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 107183561
[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate
CID 62325192
propyl 2,3,5-trichlorobenzoate
CID 22448170
2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate
CID 103720457
(1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199246

Frequently Asked Questions

What is the IUPAC name of [3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate?
The IUPAC name of [3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate (CID 107199189) is [3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate.
What is the SMILES notation for [3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate?
The canonical SMILES for [3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate is CCNC(=O)CCOC(=O)c1cc(N)cc(Cl)c1Cl.
What is the InChIKey of [3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate?
The InChIKey is BPJQLCMFBBBGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-2-16-10(17)3-4-19-12(18)8-5-7(15)6-9(13)11(8)14/h5-6H,2-4,15H2,1H3,(H,16,17).
What are the key properties of [3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate?
[3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate has a molecular weight of 305.16 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate is sourced from PubChem (CID 107199189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).