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

C24H29N5O5 — CID 645363

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide
SMILESC=CCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(OC)cc1OC
InChIInChI=1S/C24H29N5O5/c1-5-13-28(22(30)16-29-20-9-7-6-8-19(20)26-27-29)23(24(31)25-12-14-32-2)18-11-10-17(33-3)15-21(18)34-4/h5-11,15,23H,1,12-14,16H2,2-4H3,(H,25,31)
InChIKeyUPDGKKWDZRYOHL-UHFFFAOYSA-N
MW467.53 g/mol
LogP1.97
Rot. Bonds12

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

2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide (PubChem CID 645363) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide
PubChem CID645363
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide
SMILESC=CCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(OC)cc1OC
InChIInChI=1S/C24H29N5O5/c1-5-13-28(22(30)16-29-20-9-7-6-8-19(20)26-27-29)23(24(31)25-12-14-32-2)18-11-10-17(33-3)15-21(18)34-4/h5-11,15,23H,1,12-14,16H2,2-4H3,(H,25,31)
InChIKeyUPDGKKWDZRYOHL-UHFFFAOYSA-N
XLogP1.97
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide (CID 645363) is 2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide is C=CCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(OC)cc1OC.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide?
The InChIKey is UPDGKKWDZRYOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-5-13-28(22(30)16-29-20-9-7-6-8-19(20)26-27-29)23(24(31)25-12-14-32-2)18-11-10-17(33-3)15-21(18)34-4/h5-11,15,23H,1,12-14,16H2,2-4H3,(H,25,31).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide has a molecular weight of 467.53 g/mol, XLogP of 1.97, 12 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]-prop-2-enylamino]-2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 645363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).