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

C31H35N5O7 — CID 3191548

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)ccc1O
InChIInChI=1S/C31H35N5O7/c1-4-42-27-16-20(11-13-25(27)37)30(31(39)32-18-22-8-7-15-43-22)36(21-12-14-26(40-2)28(17-21)41-3)29(38)19-35-24-10-6-5-9-23(24)33-34-35/h5-6,9-14,16-17,22,30,37H,4,7-8,15,18-19H2,1-3H3,(H,32,39)
InChIKeyYVFIDQAYLBHHRW-UHFFFAOYSA-N
MW589.65 g/mol
LogP3.62
Rot. Bonds12

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191548) has the molecular formula C31H35N5O7 and a molecular weight of 589.65 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3191548
Molecular FormulaC31H35N5O7
Molecular Weight589.65 g/mol
Exact Mass589.25
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)ccc1O
InChIInChI=1S/C31H35N5O7/c1-4-42-27-16-20(11-13-25(27)37)30(31(39)32-18-22-8-7-15-43-22)36(21-12-14-26(40-2)28(17-21)41-3)29(38)19-35-24-10-6-5-9-23(24)33-34-35/h5-6,9-14,16-17,22,30,37H,4,7-8,15,18-19H2,1-3H3,(H,32,39)
InChIKeyYVFIDQAYLBHHRW-UHFFFAOYSA-N
XLogP3.62
TPSA137.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191548) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)ccc1O.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is YVFIDQAYLBHHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O7/c1-4-42-27-16-20(11-13-25(27)37)30(31(39)32-18-22-8-7-15-43-22)36(21-12-14-26(40-2)28(17-21)41-3)29(38)19-35-24-10-6-5-9-23(24)33-34-35/h5-6,9-14,16-17,22,30,37H,4,7-8,15,18-19H2,1-3H3,(H,32,39).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 589.65 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).