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

C30H33N5O6 — CID 3191547

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)ccc1O
InChIInChI=1S/C30H33N5O6/c1-3-40-27-16-20(13-14-26(27)36)29(30(38)31-18-23-10-7-15-41-23)35(21-8-6-9-22(17-21)39-2)28(37)19-34-25-12-5-4-11-24(25)32-33-34/h4-6,8-9,11-14,16-17,23,29,36H,3,7,10,15,18-19H2,1-2H3,(H,31,38)
InChIKeyNAOWWTZJJXCZQM-UHFFFAOYSA-N
MW559.62 g/mol
LogP3.61
Rot. Bonds11

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191547) has the molecular formula C30H33N5O6 and a molecular weight of 559.62 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3191547
Molecular FormulaC30H33N5O6
Molecular Weight559.62 g/mol
Exact Mass559.24
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)ccc1O
InChIInChI=1S/C30H33N5O6/c1-3-40-27-16-20(13-14-26(27)36)29(30(38)31-18-23-10-7-15-41-23)35(21-8-6-9-22(17-21)39-2)28(37)19-34-25-12-5-4-11-24(25)32-33-34/h4-6,8-9,11-14,16-17,23,29,36H,3,7,10,15,18-19H2,1-2H3,(H,31,38)
InChIKeyNAOWWTZJJXCZQM-UHFFFAOYSA-N
XLogP3.61
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191547) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)ccc1O.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is NAOWWTZJJXCZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O6/c1-3-40-27-16-20(13-14-26(27)36)29(30(38)31-18-23-10-7-15-41-23)35(21-8-6-9-22(17-21)39-2)28(37)19-34-25-12-5-4-11-24(25)32-33-34/h4-6,8-9,11-14,16-17,23,29,36H,3,7,10,15,18-19H2,1-2H3,(H,31,38).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 559.62 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).