ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate

C24H29N5O5 — CID 650015

IUPACethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1C
InChIInChI=1S/C24H29N5O5/c1-4-34-22(31)16-28(21(30)15-29-20-12-8-7-11-19(20)26-27-29)23(24(32)25-13-14-33-3)18-10-6-5-9-17(18)2/h5-12,23H,4,13-16H2,1-3H3,(H,25,32)
InChIKeyQIZYIAFWWIFNEX-UHFFFAOYSA-N
MW467.53 g/mol
LogP1.64
Rot. Bonds11

About ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate

ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate (PubChem CID 650015) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate
PubChem CID650015
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Nameethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1C
InChIInChI=1S/C24H29N5O5/c1-4-34-22(31)16-28(21(30)15-29-20-12-8-7-11-19(20)26-27-29)23(24(32)25-13-14-33-3)18-10-6-5-9-17(18)2/h5-12,23H,4,13-16H2,1-3H3,(H,25,32)
InChIKeyQIZYIAFWWIFNEX-UHFFFAOYSA-N
XLogP1.64
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate with MolForge

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Related Compounds

2-[2-(1,2,3-Benzotriazol-1-YL)-N-benzylacetamido]-N-(2-methoxyethyl)-2-(pyridin-3-YL)acetamide
CID 3212185
Cmdc.202100576, 19d
CID 156907378
2-[(2-Benzotriazol-1-yl-acetyl)-pyridin-3-yl-amino]-N-(2-methoxy-ethyl)-2-phenyl-acetamide
CID 650235
2-[(2-Benzotriazol-1-yl-acetyl)-butyl-amino]-N-(2-methoxy-ethyl)-2-phenyl-acetamide
CID 3212034
2-[(2-Benzotriazol-1-yl-acetyl)-pyridin-3-yl-amino]-N-(2-methoxy-ethyl)-2-o-tolyl-acetamide
CID 3212062
2-[2-(1,2,3-Benzotriazol-1-YL)-N-(4-methylphenyl)acetamido]-N-(2-methoxyethyl)acetamide
CID 3212217
Benzotriazol-1-yl-acetic acid 1-cyclopentylcarbamoyl-2-methyl-propyl ester
CID 24792741
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
CID 49849272
{(2-Benzotriazol-1-yl-acetyl)-[(2-methoxy-ethylcarbamoyl)-phenyl-methyl]-amino}-acetic acid ethyl ester
CID 645875
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide
CID 9204278
2-[(2-Benzotriazol-1-yl-acetyl)-(2-methoxy-ethyl)-amino]-N-(2-methoxy-ethyl)-2-phenyl-acetamide
CID 645196
2-[(2-Benzotriazol-1-yl-acetyl)-thiophen-2-ylmethyl-amino]-N-(2-methoxy-ethyl)-2-phenyl-acetamide
CID 651774

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate (CID 650015) is ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate is CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1C.
What is the InChIKey of ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate?
The InChIKey is QIZYIAFWWIFNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-4-34-22(31)16-28(21(30)15-29-20-12-8-7-11-19(20)26-27-29)23(24(32)25-13-14-33-3)18-10-6-5-9-17(18)2/h5-12,23H,4,13-16H2,1-3H3,(H,25,32).
What are the key properties of ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate?
ethyl 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methoxyethylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate has a molecular weight of 467.53 g/mol, XLogP of 1.64, 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)-1-(2-methylphenyl)-2-oxoethyl]amino]acetate is sourced from PubChem (CID 650015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).