2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide

C28H32N6O3 — CID 3195976

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
SMILESCCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccc(OC)c1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H32N6O3/c1-5-28(2,3)30-27(36)26(21-13-15-29-16-14-21)33(18-20-9-8-10-22(17-20)37-4)25(35)19-34-24-12-7-6-11-23(24)31-32-34/h6-17,26H,5,18-19H2,1-4H3,(H,30,36)
InChIKeyICEDXDKIEGNOBK-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.91
Rot. Bonds10

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide (PubChem CID 3195976) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
PubChem CID3195976
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
SMILESCCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccc(OC)c1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H32N6O3/c1-5-28(2,3)30-27(36)26(21-13-15-29-16-14-21)33(18-20-9-8-10-22(17-20)37-4)25(35)19-34-24-12-7-6-11-23(24)31-32-34/h6-17,26H,5,18-19H2,1-4H3,(H,30,36)
InChIKeyICEDXDKIEGNOBK-UHFFFAOYSA-N
XLogP3.91
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196219
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196214
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196213
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196245
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196248
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196249
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 3195520
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195927
2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196207
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide
CID 98102594
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 1167208
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101162

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide (CID 3195976) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide is CCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccc(OC)c1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide?
The InChIKey is ICEDXDKIEGNOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-5-28(2,3)30-27(36)26(21-13-15-29-16-14-21)33(18-20-9-8-10-22(17-20)37-4)25(35)19-34-24-12-7-6-11-23(24)31-32-34/h6-17,26H,5,18-19H2,1-4H3,(H,30,36).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide has a molecular weight of 500.60 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3195976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).