2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide

C34H35N5O6 — CID 3185136

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C34H35N5O6/c1-5-45-26-17-15-25(16-18-26)39(31(40)22-38-28-14-10-9-13-27(28)36-37-38)32(34(41)35-21-23-11-7-6-8-12-23)24-19-29(42-2)33(44-4)30(20-24)43-3/h6-20,32H,5,21-22H2,1-4H3,(H,35,41)
InChIKeyGSHAYCBIAPUZNM-UHFFFAOYSA-N
MW609.68 g/mol
LogP4.95
Rot. Bonds13

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 3185136) has the molecular formula C34H35N5O6 and a molecular weight of 609.68 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID3185136
Molecular FormulaC34H35N5O6
Molecular Weight609.68 g/mol
Exact Mass609.26
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C34H35N5O6/c1-5-45-26-17-15-25(16-18-26)39(31(40)22-38-28-14-10-9-13-27(28)36-37-38)32(34(41)35-21-23-11-7-6-8-12-23)24-19-29(42-2)33(44-4)30(20-24)43-3/h6-20,32H,5,21-22H2,1-4H3,(H,35,41)
InChIKeyGSHAYCBIAPUZNM-UHFFFAOYSA-N
XLogP4.95
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.68
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide
CID 3197800
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2,5-dimethoxyphenyl)acetamide
CID 3197823
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide
CID 1463595
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 3197065
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 3212156
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98091699
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide
CID 3197816
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455503
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3198115
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide
CID 1463625
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
CID 25457150
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 25457383

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide (CID 3185136) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide is CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is GSHAYCBIAPUZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O6/c1-5-45-26-17-15-25(16-18-26)39(31(40)22-38-28-14-10-9-13-27(28)36-37-38)32(34(41)35-21-23-11-7-6-8-12-23)24-19-29(42-2)33(44-4)30(20-24)43-3/h6-20,32H,5,21-22H2,1-4H3,(H,35,41).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 609.68 g/mol, XLogP of 4.95, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-benzyl-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 3185136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).