2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-phenylacetamide

C23H29N5O3 — CID 3212034

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-phenylacetamide
SMILESCCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1
InChIInChI=1S/C23H29N5O3/c1-3-4-15-27(21(29)17-28-20-13-9-8-12-19(20)25-26-28)22(18-10-6-5-7-11-18)23(30)24-14-16-31-2/h5-13,22H,3-4,14-17H2,1-2H3,(H,24,30)
InChIKeyPYSQLZNIQXAINI-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.56
Rot. Bonds11

About 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-phenylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-phenylacetamide (PubChem CID 3212034) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-phenylacetamide
PubChem CID3212034
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-phenylacetamide
SMILESCCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1
InChIInChI=1S/C23H29N5O3/c1-3-4-15-27(21(29)17-28-20-13-9-8-12-19(20)25-26-28)22(18-10-6-5-7-11-18)23(30)24-14-16-31-2/h5-13,22H,3-4,14-17H2,1-2H3,(H,24,30)
InChIKeyPYSQLZNIQXAINI-UHFFFAOYSA-N
XLogP2.56
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-phenylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-phenylacetamide (CID 3212034) is 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-phenylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-phenylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-phenylacetamide is CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-phenylacetamide?
The InChIKey is PYSQLZNIQXAINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-3-4-15-27(21(29)17-28-20-13-9-8-12-19(20)25-26-28)22(18-10-6-5-7-11-18)23(30)24-14-16-31-2/h5-13,22H,3-4,14-17H2,1-2H3,(H,24,30).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-phenylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-phenylacetamide has a molecular weight of 423.52 g/mol, XLogP of 2.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-phenylacetamide is sourced from PubChem (CID 3212034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).