2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide

C27H30N6O3 — CID 3198531

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
SMILESCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCC(C)C)c1cccnc1
InChIInChI=1S/C27H30N6O3/c1-19(2)14-16-29-27(35)26(20-9-8-15-28-17-20)33(23-12-6-7-13-24(23)36-3)25(34)18-32-22-11-5-4-10-21(22)30-31-32/h4-13,15,17,19,26H,14,16,18H2,1-3H3,(H,29,35)
InChIKeyXQSVBHQJRJRTDZ-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.77
Rot. Bonds10

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide (PubChem CID 3198531) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
PubChem CID3198531
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
SMILESCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCC(C)C)c1cccnc1
InChIInChI=1S/C27H30N6O3/c1-19(2)14-16-29-27(35)26(20-9-8-15-28-17-20)33(23-12-6-7-13-24(23)36-3)25(34)18-32-22-11-5-4-10-21(22)30-31-32/h4-13,15,17,19,26H,14,16,18H2,1-3H3,(H,29,35)
InChIKeyXQSVBHQJRJRTDZ-UHFFFAOYSA-N
XLogP3.77
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
(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-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
CID 3198503
2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
CID 3198494
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195314
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
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-ethoxy-3-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3198492
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 25456337
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455867
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3198449

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide (CID 3198531) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide is COc1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCC(C)C)c1cccnc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?
The InChIKey is XQSVBHQJRJRTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-19(2)14-16-29-27(35)26(20-9-8-15-28-17-20)33(23-12-6-7-13-24(23)36-3)25(34)18-32-22-11-5-4-10-21(22)30-31-32/h4-13,15,17,19,26H,14,16,18H2,1-3H3,(H,29,35).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide has a molecular weight of 486.58 g/mol, XLogP of 3.77, 10 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-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 3198531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).