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

C25H33N5O5 — CID 648541

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide
SMILESCCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(OC)cc1OC
InChIInChI=1S/C25H33N5O5/c1-5-6-14-29(23(31)17-30-21-10-8-7-9-20(21)27-28-30)24(25(32)26-13-15-33-2)19-12-11-18(34-3)16-22(19)35-4/h7-12,16,24H,5-6,13-15,17H2,1-4H3,(H,26,32)
InChIKeyUHSPVRWUEAEPJU-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.58
Rot. Bonds13

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

2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide (PubChem CID 648541) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide
PubChem CID648541
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide
SMILESCCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(OC)cc1OC
InChIInChI=1S/C25H33N5O5/c1-5-6-14-29(23(31)17-30-21-10-8-7-9-20(21)27-28-30)24(25(32)26-13-15-33-2)19-12-11-18(34-3)16-22(19)35-4/h7-12,16,24H,5-6,13-15,17H2,1-4H3,(H,26,32)
InChIKeyUHSPVRWUEAEPJU-UHFFFAOYSA-N
XLogP2.58
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.58
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 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide (CID 648541) is 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide is CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(OC)cc1OC.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide?
The InChIKey is UHSPVRWUEAEPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-5-6-14-29(23(31)17-30-21-10-8-7-9-20(21)27-28-30)24(25(32)26-13-15-33-2)19-12-11-18(34-3)16-22(19)35-4/h7-12,16,24H,5-6,13-15,17H2,1-4H3,(H,26,32).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide has a molecular weight of 483.57 g/mol, XLogP of 2.58, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 648541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).