2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide

C29H30ClN5O4 — CID 3198723

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H30ClN5O4/c1-4-29(2,3)31-28(37)27(19-9-11-20(30)12-10-19)35(21-13-14-24-25(17-21)39-16-15-38-24)26(36)18-34-23-8-6-5-7-22(23)32-33-34/h5-14,17,27H,4,15-16,18H2,1-3H3,(H,31,37)
InChIKeyZOZYKFFOIUXPQX-UHFFFAOYSA-N
MW548.04 g/mol
LogP4.94
Rot. Bonds8

About 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 3198723) has the molecular formula C29H30ClN5O4 and a molecular weight of 548.04 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide
PubChem CID3198723
Molecular FormulaC29H30ClN5O4
Molecular Weight548.04 g/mol
Exact Mass547.20
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H30ClN5O4/c1-4-29(2,3)31-28(37)27(19-9-11-20(30)12-10-19)35(21-13-14-24-25(17-21)39-16-15-38-24)26(36)18-34-23-8-6-5-7-22(23)32-33-34/h5-14,17,27H,4,15-16,18H2,1-3H3,(H,31,37)
InChIKeyZOZYKFFOIUXPQX-UHFFFAOYSA-N
XLogP4.94
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.04
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101332
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101299
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
CID 3195986
2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
CID 3195483
2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3198721
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 3195358
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1H-inden-5-yl)amino]-N-(2-methylbutan-2-yl)-2-phenylacetamide
CID 3196333
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195935
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide
CID 1155824
(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98103370
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
CID 3198734
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196298

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 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) is 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is ZOZYKFFOIUXPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O4/c1-4-29(2,3)31-28(37)27(19-9-11-20(30)12-10-19)35(21-13-14-24-25(17-21)39-16-15-38-24)26(36)18-34-23-8-6-5-7-22(23)32-33-34/h5-14,17,27H,4,15-16,18H2,1-3H3,(H,31,37).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 548.04 g/mol, XLogP of 4.94, 8 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]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 3198723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).