ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]amino]acetate

C23H27N5O5 — CID 645875

IUPACethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1
InChIInChI=1S/C23H27N5O5/c1-3-33-21(30)16-27(20(29)15-28-19-12-8-7-11-18(19)25-26-28)22(17-9-5-4-6-10-17)23(31)24-13-14-32-2/h4-12,22H,3,13-16H2,1-2H3,(H,24,31)
InChIKeyWNELWRZILWQNBW-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.33
Rot. Bonds11

About ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]amino]acetate

ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]amino]acetate (PubChem CID 645875) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]amino]acetate
PubChem CID645875
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Nameethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1
InChIInChI=1S/C23H27N5O5/c1-3-33-21(30)16-27(20(29)15-28-19-12-8-7-11-18(19)25-26-28)22(17-9-5-4-6-10-17)23(31)24-13-14-32-2/h4-12,22H,3,13-16H2,1-2H3,(H,24,31)
InChIKeyWNELWRZILWQNBW-UHFFFAOYSA-N
XLogP1.33
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]amino]acetate (CID 645875) is ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]amino]acetate is CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1.
What is the InChIKey of ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]amino]acetate?
The InChIKey is WNELWRZILWQNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-3-33-21(30)16-27(20(29)15-28-19-12-8-7-11-18(19)25-26-28)22(17-9-5-4-6-10-17)23(31)24-13-14-32-2/h4-12,22H,3,13-16H2,1-2H3,(H,24,31).
What are the key properties of ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]amino]acetate?
ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]amino]acetate has a molecular weight of 453.50 g/mol, XLogP of 1.33, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]amino]acetate is sourced from PubChem (CID 645875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).