2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

C31H33N5O6 — CID 3191551

IUPAC2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)ccc1O
InChIInChI=1S/C31H33N5O6/c1-3-41-28-17-21(14-15-27(28)38)30(31(40)32-18-22-9-8-16-42-22)36(25-12-6-4-10-23(25)20(2)37)29(39)19-35-26-13-7-5-11-24(26)33-34-35/h4-7,10-15,17,22,30,38H,3,8-9,16,18-19H2,1-2H3,(H,32,40)
InChIKeyICKQCMUYBHTDJS-UHFFFAOYSA-N
MW571.63 g/mol
LogP3.81
Rot. Bonds11

About 2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191551) has the molecular formula C31H33N5O6 and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3191551
Molecular FormulaC31H33N5O6
Molecular Weight571.63 g/mol
Exact Mass571.24
IUPAC Name2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)ccc1O
InChIInChI=1S/C31H33N5O6/c1-3-41-28-17-21(14-15-27(28)38)30(31(40)32-18-22-9-8-16-42-22)36(25-12-6-4-10-23(25)20(2)37)29(39)19-35-26-13-7-5-11-24(26)33-34-35/h4-7,10-15,17,22,30,38H,3,8-9,16,18-19H2,1-2H3,(H,32,40)
InChIKeyICKQCMUYBHTDJS-UHFFFAOYSA-N
XLogP3.81
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191551) is 2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)ccc1O.
What is the InChIKey of 2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is ICKQCMUYBHTDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O6/c1-3-41-28-17-21(14-15-27(28)38)30(31(40)32-18-22-9-8-16-42-22)36(25-12-6-4-10-23(25)20(2)37)29(39)19-35-26-13-7-5-11-24(26)33-34-35/h4-7,10-15,17,22,30,38H,3,8-9,16,18-19H2,1-2H3,(H,32,40).
What are the key properties of 2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 571.63 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).