2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide

C25H33N5O3 — CID 3197982

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide
SMILESCCc1ccc(C(C(=O)NC(C)(C)C)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C25H33N5O3/c1-6-18-11-13-19(14-12-18)23(24(32)26-25(2,3)4)29(15-16-33-5)22(31)17-30-21-10-8-7-9-20(21)27-28-30/h7-14,23H,6,15-17H2,1-5H3,(H,26,32)
InChIKeyZJBSGRUIAOXHLN-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.12
Rot. Bonds9

About 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide (PubChem CID 3197982) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide
PubChem CID3197982
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide
SMILESCCc1ccc(C(C(=O)NC(C)(C)C)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C25H33N5O3/c1-6-18-11-13-19(14-12-18)23(24(32)26-25(2,3)4)29(15-16-33-5)22(31)17-30-21-10-8-7-9-20(21)27-28-30/h7-14,23H,6,15-17H2,1-5H3,(H,26,32)
InChIKeyZJBSGRUIAOXHLN-UHFFFAOYSA-N
XLogP3.12
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-2-(4-ethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196196
2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide
CID 3212135
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 98102621
2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 3198069
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide
CID 98102594
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide
CID 98091725
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide
CID 98091720
2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3452586
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212017
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101162
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
CID 25457150
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
CID 25457135

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide (CID 3197982) is 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide is CCc1ccc(C(C(=O)NC(C)(C)C)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide?
The InChIKey is ZJBSGRUIAOXHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-6-18-11-13-19(14-12-18)23(24(32)26-25(2,3)4)29(15-16-33-5)22(31)17-30-21-10-8-7-9-20(21)27-28-30/h7-14,23H,6,15-17H2,1-5H3,(H,26,32).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide has a molecular weight of 451.57 g/mol, XLogP of 3.12, 9 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]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide is sourced from PubChem (CID 3197982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).