2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide

C28H37N5O3 — CID 3198856

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCc1ccc(C(C(=O)NC(C)(C)CC)N(CC2CCCO2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C28H37N5O3/c1-5-20-13-15-21(16-14-20)26(27(35)29-28(3,4)6-2)32(18-22-10-9-17-36-22)25(34)19-33-24-12-8-7-11-23(24)30-31-33/h7-8,11-16,22,26H,5-6,9-10,17-19H2,1-4H3,(H,29,35)
InChIKeyCICOOTQHKSLMJV-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.05
Rot. Bonds10

About 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 3198856) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide
PubChem CID3198856
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCc1ccc(C(C(=O)NC(C)(C)CC)N(CC2CCCO2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C28H37N5O3/c1-5-20-13-15-21(16-14-20)26(27(35)29-28(3,4)6-2)32(18-22-10-9-17-36-22)25(34)19-33-24-12-8-7-11-23(24)30-31-33/h7-8,11-16,22,26H,5-6,9-10,17-19H2,1-4H3,(H,29,35)
InChIKeyCICOOTQHKSLMJV-UHFFFAOYSA-N
XLogP4.05
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
CID 25313534
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25312242
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 40819241
2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide
CID 3197982
2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191629
2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 3197901
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098202
2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide
CID 3197742
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide
CID 3196049
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098505
2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 3191663
2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide
CID 44753155

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide (CID 3198856) is 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide is CCc1ccc(C(C(=O)NC(C)(C)CC)N(CC2CCCO2)C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is CICOOTQHKSLMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-5-20-13-15-21(16-14-20)26(27(35)29-28(3,4)6-2)32(18-22-10-9-17-36-22)25(34)19-33-24-12-8-7-11-23(24)30-31-33/h7-8,11-16,22,26H,5-6,9-10,17-19H2,1-4H3,(H,29,35).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 491.64 g/mol, XLogP of 4.05, 10 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]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 3198856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).