2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide

C26H27ClN6O2 — CID 3195986

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
SMILESCCC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN6O2/c1-4-26(2,3)29-25(35)24(18-13-15-28-16-14-18)33(20-11-9-19(27)10-12-20)23(34)17-32-22-8-6-5-7-21(22)30-31-32/h5-16,24H,4,17H2,1-3H3,(H,29,35)
InChIKeyZQBIJRGXBOJGSI-UHFFFAOYSA-N
MW491.00 g/mol
LogP4.56
Rot. Bonds8

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide (PubChem CID 3195986) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
PubChem CID3195986
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
SMILESCCC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN6O2/c1-4-26(2,3)29-25(35)24(18-13-15-28-16-14-18)33(20-11-9-19(27)10-12-20)23(34)17-32-22-8-6-5-7-21(22)30-31-32/h5-16,24H,4,17H2,1-3H3,(H,29,35)
InChIKeyZQBIJRGXBOJGSI-UHFFFAOYSA-N
XLogP4.56
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
CID 3195990
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
CID 3196020
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
CID 3198734
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3198723
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195960
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195935
2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3198721
2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195945
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 98101325
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195962
(2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98103303
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1H-inden-5-yl)amino]-N-(2-methylbutan-2-yl)-2-phenylacetamide
CID 3196333

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide (CID 3195986) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide is CCC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide?
The InChIKey is ZQBIJRGXBOJGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-4-26(2,3)29-25(35)24(18-13-15-28-16-14-18)33(20-11-9-19(27)10-12-20)23(34)17-32-22-8-6-5-7-21(22)30-31-32/h5-16,24H,4,17H2,1-3H3,(H,29,35).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide has a molecular weight of 491.00 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3195986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).