2-benzoyloxyethyl 3,5-diaminobenzoate

C16H16N2O4 — CID 21249778

IUPAC2-benzoyloxyethyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCCOC(=O)c2ccccc2)c1
InChIInChI=1S/C16H16N2O4/c17-13-8-12(9-14(18)10-13)16(20)22-7-6-21-15(19)11-4-2-1-3-5-11/h1-5,8-10H,6-7,17-18H2
InChIKeyCNUANDICKWAUCW-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.86
Rot. Bonds5

About 2-benzoyloxyethyl 3,5-diaminobenzoate

2-benzoyloxyethyl 3,5-diaminobenzoate (PubChem CID 21249778) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-benzoyloxyethyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name2-benzoyloxyethyl 3,5-diaminobenzoate
PubChem CID21249778
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-benzoyloxyethyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCCOC(=O)c2ccccc2)c1
InChIInChI=1S/C16H16N2O4/c17-13-8-12(9-14(18)10-13)16(20)22-7-6-21-15(19)11-4-2-1-3-5-11/h1-5,8-10H,6-7,17-18H2
InChIKeyCNUANDICKWAUCW-UHFFFAOYSA-N
XLogP1.86
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
azane;2-methoxyethyl benzoate
CID 174560204
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
2-(aminomethoxy)ethyl benzoate
CID 89228347
3-benzoyloxypropanoic acid
CID 21263483
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
2-cyanatoethyl benzoate
CID 126625512
2-benzoyloxyethyl 2-benzoylbenzoate
CID 2456527
3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
CID 67316168

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxyethyl 3,5-diaminobenzoate?
The IUPAC name of 2-benzoyloxyethyl 3,5-diaminobenzoate (CID 21249778) is 2-benzoyloxyethyl 3,5-diaminobenzoate.
What is the SMILES notation for 2-benzoyloxyethyl 3,5-diaminobenzoate?
The canonical SMILES for 2-benzoyloxyethyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCCOC(=O)c2ccccc2)c1.
What is the InChIKey of 2-benzoyloxyethyl 3,5-diaminobenzoate?
The InChIKey is CNUANDICKWAUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c17-13-8-12(9-14(18)10-13)16(20)22-7-6-21-15(19)11-4-2-1-3-5-11/h1-5,8-10H,6-7,17-18H2.
What are the key properties of 2-benzoyloxyethyl 3,5-diaminobenzoate?
2-benzoyloxyethyl 3,5-diaminobenzoate has a molecular weight of 300.31 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxyethyl 3,5-diaminobenzoate is sourced from PubChem (CID 21249778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).