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

C24H29N5O3 — CID 3212135

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide
SMILESC=CCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(CC)cc1
InChIInChI=1S/C24H29N5O3/c1-4-15-28(22(30)17-29-21-9-7-6-8-20(21)26-27-29)23(24(31)25-14-16-32-3)19-12-10-18(5-2)11-13-19/h4,6-13,23H,1,5,14-17H2,2-3H3,(H,25,31)
InChIKeyFYWAJISBFMIIII-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.51
Rot. Bonds11

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

2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide (PubChem CID 3212135) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide
PubChem CID3212135
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide
SMILESC=CCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(CC)cc1
InChIInChI=1S/C24H29N5O3/c1-4-15-28(22(30)17-29-21-9-7-6-8-20(21)26-27-29)23(24(31)25-14-16-32-3)19-12-10-18(5-2)11-13-19/h4,6-13,23H,1,5,14-17H2,2-3H3,(H,25,31)
InChIKeyFYWAJISBFMIIII-UHFFFAOYSA-N
XLogP2.51
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212017
2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide
CID 3197982
2-[[2-(benzotriazol-1-yl)acetyl]-(3-methylbutyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212031
2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
CID 4231503
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3212105
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide
CID 3212185
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 3212156
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
CID 3212066
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3211894
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212027
2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 3212153
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455586

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide (CID 3212135) is 2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide is C=CCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(CC)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide?
The InChIKey is FYWAJISBFMIIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-4-15-28(22(30)17-29-21-9-7-6-8-20(21)26-27-29)23(24(31)25-14-16-32-3)19-12-10-18(5-2)11-13-19/h4,6-13,23H,1,5,14-17H2,2-3H3,(H,25,31).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide has a molecular weight of 435.53 g/mol, XLogP of 2.51, 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]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 3212135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).