3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate

C34H33N3O5 — CID 157099227

IUPAC3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=O)c1cc2ccccc2cc1N.Nc1cc2ccccc2cc1C(=O)O
InChIInChI=1S/C23H24N2O3.C11H9NO2/c1-2-28-22(26)12-13-25(16-17-8-4-3-5-9-17)23(27)20-14-18-10-6-7-11-19(18)15-21(20)24;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-11,14-15H,2,12-13,16,24H2,1H3;1-6H,12H2,(H,13,14)
InChIKeyAFONWRONNHNVIF-UHFFFAOYSA-N
MW563.65 g/mol
LogP6.14
Rot. Bonds8

About 3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate

3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate (PubChem CID 157099227) has the molecular formula C34H33N3O5 and a molecular weight of 563.65 g/mol. Its IUPAC name is 3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate.

Molecular Properties

Compound Name3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate
PubChem CID157099227
Molecular FormulaC34H33N3O5
Molecular Weight563.65 g/mol
Exact Mass563.24
IUPAC Name3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=O)c1cc2ccccc2cc1N.Nc1cc2ccccc2cc1C(=O)O
InChIInChI=1S/C23H24N2O3.C11H9NO2/c1-2-28-22(26)12-13-25(16-17-8-4-3-5-9-17)23(27)20-14-18-10-6-7-11-19(18)15-21(20)24;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-11,14-15H,2,12-13,16,24H2,1H3;1-6H,12H2,(H,13,14)
InChIKeyAFONWRONNHNVIF-UHFFFAOYSA-N
XLogP6.14
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate?
The IUPAC name of 3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate (CID 157099227) is 3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate.
What is the SMILES notation for 3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate?
The canonical SMILES for 3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate is CCOC(=O)CCN(Cc1ccccc1)C(=O)c1cc2ccccc2cc1N.Nc1cc2ccccc2cc1C(=O)O.
What is the InChIKey of 3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate?
The InChIKey is AFONWRONNHNVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3.C11H9NO2/c1-2-28-22(26)12-13-25(16-17-8-4-3-5-9-17)23(27)20-14-18-10-6-7-11-19(18)15-21(20)24;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-11,14-15H,2,12-13,16,24H2,1H3;1-6H,12H2,(H,13,14).
What are the key properties of 3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate?
3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate has a molecular weight of 563.65 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate is sourced from PubChem (CID 157099227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).