2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate

C18H14N2O6-2 — CID 40932229

IUPAC2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate
SMILESO=C([O-])c1ccccc1C(=O)NCCNC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C18H16N2O6/c21-15(11-5-1-3-7-13(11)17(23)24)19-9-10-20-16(22)12-6-2-4-8-14(12)18(25)26/h1-8H,9-10H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-2
InChIKeyVDGWBERLBOLCGW-UHFFFAOYSA-L
MW354.32 g/mol
LogP-1.43
Rot. Bonds7

About 2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate

2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate (PubChem CID 40932229) has the molecular formula C18H14N2O6-2 and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate.

Molecular Properties

Compound Name2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate
PubChem CID40932229
Molecular FormulaC18H14N2O6-2
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate
SMILESO=C([O-])c1ccccc1C(=O)NCCNC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C18H16N2O6/c21-15(11-5-1-3-7-13(11)17(23)24)19-9-10-20-16(22)12-6-2-4-8-14(12)18(25)26/h1-8H,9-10H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-2
InChIKeyVDGWBERLBOLCGW-UHFFFAOYSA-L
XLogP-1.43
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(pentylcarbamoyl)benzoate
CID 7429981
pentakis(lead(2+));phthalate
CID 173427098
disilver;phthalate
CID 21449237
trimagnesium;phthalate
CID 142758668
lead(2+) dihydride;phthalate
CID 155293254
nickel(2+);phthalate
CID 15798393
2-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]benzoate
CID 7189543
disodium;hydron;phthalate
CID 23089010
bis(lead(2+));phthalate;dihydroxide
CID 102446618
2-hydroxy-N-[2-[2-[2-[(2-hydroxybenzoyl)amino]ethylamino]ethylamino]ethyl]benzamide
CID 101177175
1-N,2-N-bis(2-methoxyethyl)benzene-1,2-dicarboxamide
CID 4574574
2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid
CID 113083346

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate?
The IUPAC name of 2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate (CID 40932229) is 2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate.
What is the SMILES notation for 2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate?
The canonical SMILES for 2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate is O=C([O-])c1ccccc1C(=O)NCCNC(=O)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate?
The InChIKey is VDGWBERLBOLCGW-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H16N2O6/c21-15(11-5-1-3-7-13(11)17(23)24)19-9-10-20-16(22)12-6-2-4-8-14(12)18(25)26/h1-8H,9-10H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-2.
What are the key properties of 2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate?
2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate has a molecular weight of 354.32 g/mol, XLogP of -1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate is sourced from PubChem (CID 40932229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).