2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide

C28H31N5O5 — CID 3181848

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
SMILESCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccc(OC)c(O)c2)cc1
InChIInChI=1S/C28H31N5O5/c1-28(2,3)29-27(36)26(18-10-15-24(38-5)23(34)16-18)33(19-11-13-20(37-4)14-12-19)25(35)17-32-22-9-7-6-8-21(22)30-31-32/h6-16,26,34H,17H2,1-5H3,(H,29,36)
InChIKeyYXJSKZQRUKLKQB-UHFFFAOYSA-N
MW517.59 g/mol
LogP3.84
Rot. Bonds8

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide (PubChem CID 3181848) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
PubChem CID3181848
Molecular FormulaC28H31N5O5
Molecular Weight517.59 g/mol
Exact Mass517.23
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
SMILESCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccc(OC)c(O)c2)cc1
InChIInChI=1S/C28H31N5O5/c1-28(2,3)29-27(36)26(18-10-15-24(38-5)23(34)16-18)33(19-11-13-20(37-4)14-12-19)25(35)17-32-22-9-7-6-8-21(22)30-31-32/h6-16,26,34H,17H2,1-5H3,(H,29,36)
InChIKeyYXJSKZQRUKLKQB-UHFFFAOYSA-N
XLogP3.84
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 646800
2-[(2-Benzotriazol-1-yl-acetyl)-(2-methoxy-ethyl)-amino]-N-cyclopentyl-2-(2,3-dimethoxy-phenyl)-acetamide
CID 655767
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
CID 3178314
2-[(2-Benzotriazol-1-yl-acetyl)-(3,4-dimethoxy-phenyl)-amino]-2-(3-ethoxy-4-hydroxy-phenyl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3191548
2-[(2-Acetyl-phenyl)-(2-benzotriazol-1-yl-acetyl)-amino]-2-(3-ethoxy-4-hydroxy-phenyl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3191551
2-[(4-Acetyl-phenyl)-(2-benzotriazol-1-yl-acetyl)-amino]-2-(3-ethoxy-4-hydroxy-phenyl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3191552
2-[(2-Benzotriazol-1-yl-acetyl)-cyclopropyl-amino]-N-(4-fluoro-phenyl)-2-(3-methoxy-phenyl)-acetamide
CID 3202425
2-(1H-1,2,3-benzotriazol-1-yl)-N'-(4-hydroxy-3-methoxybenzylidene)propanohydrazide
CID 135490328
2-[2-(1H-1,2,3-Benzotriazol-1-YL)-N-(3-methoxyphenyl)acetamido]-N-benzyl-2-(4-methoxyphenyl)acetamide
CID 3188601
2-[2-(1H-1,2,3-Benzotriazol-1-YL)-N-(4-ethoxyphenyl)acetamido]-N-benzyl-2-(4-methoxyphenyl)acetamide
CID 3188602
(3,4-Dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone
CID 1469822
2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide
CID 3178307

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide (CID 3181848) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide is COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccc(OC)c(O)c2)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
The InChIKey is YXJSKZQRUKLKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-28(2,3)29-27(36)26(18-10-15-24(38-5)23(34)16-18)33(19-11-13-20(37-4)14-12-19)25(35)17-32-22-9-7-6-8-21(22)30-31-32/h6-16,26,34H,17H2,1-5H3,(H,29,36).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide has a molecular weight of 517.59 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide is sourced from PubChem (CID 3181848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).