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

C30H33N5O5 — CID 3191545

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)ccc1O
InChIInChI=1S/C30H33N5O5/c1-3-39-27-17-21(14-15-26(27)36)29(30(38)31-18-22-10-8-16-40-22)35(24-12-6-4-9-20(24)2)28(37)19-34-25-13-7-5-11-23(25)32-33-34/h4-7,9,11-15,17,22,29,36H,3,8,10,16,18-19H2,1-2H3,(H,31,38)
InChIKeyMXEHRRSHHCACLF-UHFFFAOYSA-N
MW543.62 g/mol
LogP3.91
Rot. Bonds10

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191545) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3191545
Molecular FormulaC30H33N5O5
Molecular Weight543.62 g/mol
Exact Mass543.25
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)ccc1O
InChIInChI=1S/C30H33N5O5/c1-3-39-27-17-21(14-15-26(27)36)29(30(38)31-18-22-10-8-16-40-22)35(24-12-6-4-9-20(24)2)28(37)19-34-25-13-7-5-11-23(25)32-33-34/h4-7,9,11-15,17,22,29,36H,3,8,10,16,18-19H2,1-2H3,(H,31,38)
InChIKeyMXEHRRSHHCACLF-UHFFFAOYSA-N
XLogP3.91
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191545) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)ccc1O.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is MXEHRRSHHCACLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-3-39-27-17-21(14-15-26(27)36)29(30(38)31-18-22-10-8-16-40-22)35(24-12-6-4-9-20(24)2)28(37)19-34-25-13-7-5-11-23(25)32-33-34/h4-7,9,11-15,17,22,29,36H,3,8,10,16,18-19H2,1-2H3,(H,31,38).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 543.62 g/mol, XLogP of 3.91, 10 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]-2-methylanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).