2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide

C24H31N5O4 — CID 654488

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide
SMILESCCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(OC)cc1
InChIInChI=1S/C24H31N5O4/c1-4-5-15-28(22(30)17-29-21-9-7-6-8-20(21)26-27-29)23(24(31)25-14-16-32-2)18-10-12-19(33-3)13-11-18/h6-13,23H,4-5,14-17H2,1-3H3,(H,25,31)
InChIKeyWTZMVICAJFJUBD-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.57
Rot. Bonds12

About 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide (PubChem CID 654488) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide
PubChem CID654488
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide
SMILESCCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(OC)cc1
InChIInChI=1S/C24H31N5O4/c1-4-5-15-28(22(30)17-29-21-9-7-6-8-20(21)26-27-29)23(24(31)25-14-16-32-2)18-10-12-19(33-3)13-11-18/h6-13,23H,4-5,14-17H2,1-3H3,(H,25,31)
InChIKeyWTZMVICAJFJUBD-UHFFFAOYSA-N
XLogP2.57
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide (CID 654488) is 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide is CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(OC)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide?
The InChIKey is WTZMVICAJFJUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-4-5-15-28(22(30)17-29-21-9-7-6-8-20(21)26-27-29)23(24(31)25-14-16-32-2)18-10-12-19(33-3)13-11-18/h6-13,23H,4-5,14-17H2,1-3H3,(H,25,31).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide has a molecular weight of 453.54 g/mol, XLogP of 2.57, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 654488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).