[2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate

C14H19BrN2O3 — CID 8808804

IUPAC[2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate
SMILESCCCCCNC(=O)COC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C14H19BrN2O3/c1-2-3-4-7-17-13(18)9-20-14(19)11-8-10(15)5-6-12(11)16/h5-6,8H,2-4,7,9,16H2,1H3,(H,17,18)
InChIKeyHWTZEHGMOQNNPG-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.49
Rot. Bonds7

About [2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate

[2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate (PubChem CID 8808804) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate
PubChem CID8808804
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name[2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate
SMILESCCCCCNC(=O)COC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C14H19BrN2O3/c1-2-3-4-7-17-13(18)9-20-14(19)11-8-10(15)5-6-12(11)16/h5-6,8H,2-4,7,9,16H2,1H3,(H,17,18)
InChIKeyHWTZEHGMOQNNPG-UHFFFAOYSA-N
XLogP2.49
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.49
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-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149205
[2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate
CID 55401451
[2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149206
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149238
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate
CID 7149189
[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864446
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149328
[2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581763
[2-(2-methoxyethylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365593
[2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149336
[2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149168
[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149309

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate (CID 8808804) is [2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate is CCCCCNC(=O)COC(=O)c1cc(Br)ccc1N.
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate?
The InChIKey is HWTZEHGMOQNNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-2-3-4-7-17-13(18)9-20-14(19)11-8-10(15)5-6-12(11)16/h5-6,8H,2-4,7,9,16H2,1H3,(H,17,18).
What are the key properties of [2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate?
[2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate has a molecular weight of 343.22 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 8808804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).