2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide

C31H37N5O4 — CID 3198492

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide
SMILESCCOc1ccc(C(C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)cc1OC
InChIInChI=1S/C31H37N5O4/c1-6-40-27-16-15-23(19-28(27)39-5)30(31(38)32-18-17-21(2)3)36(25-13-9-7-11-22(25)4)29(37)20-35-26-14-10-8-12-24(26)33-34-35/h7-16,19,21,30H,6,17-18,20H2,1-5H3,(H,32,38)
InChIKeyQTYRIDLTIRAZDU-UHFFFAOYSA-N
MW543.67 g/mol
LogP5.08
Rot. Bonds12

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide (PubChem CID 3198492) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide
PubChem CID3198492
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide
SMILESCCOc1ccc(C(C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)cc1OC
InChIInChI=1S/C31H37N5O4/c1-6-40-27-16-15-23(19-28(27)39-5)30(31(38)32-18-17-21(2)3)36(25-13-9-7-11-22(25)4)29(37)20-35-26-14-10-8-12-24(26)33-34-35/h7-16,19,21,30H,6,17-18,20H2,1-5H3,(H,32,38)
InChIKeyQTYRIDLTIRAZDU-UHFFFAOYSA-N
XLogP5.08
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
CID 98103125
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3198490
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3198449
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195314
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 98102633
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195315
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 98103013
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
CID 98103295
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101191
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
CID 3198532
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
CID 3198529
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
CID 3198531

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide (CID 3198492) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide is CCOc1ccc(C(C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)cc1OC.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide?
The InChIKey is QTYRIDLTIRAZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-6-40-27-16-15-23(19-28(27)39-5)30(31(38)32-18-17-21(2)3)36(25-13-9-7-11-22(25)4)29(37)20-35-26-14-10-8-12-24(26)33-34-35/h7-16,19,21,30H,6,17-18,20H2,1-5H3,(H,32,38).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 543.67 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 3198492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).