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

C30H33N5O7 — CID 3191558

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)ccc1O
InChIInChI=1S/C30H33N5O7/c1-39-25-13-11-20(16-27(25)41-3)35(28(37)18-34-23-9-5-4-8-22(23)32-33-34)29(19-10-12-24(36)26(15-19)40-2)30(38)31-17-21-7-6-14-42-21/h4-5,8-13,15-16,21,29,36H,6-7,14,17-18H2,1-3H3,(H,31,38)
InChIKeyRFZDQBLNWIVHTI-UHFFFAOYSA-N
MW575.62 g/mol
LogP3.23
Rot. Bonds11

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191558) has the molecular formula C30H33N5O7 and a molecular weight of 575.62 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3191558
Molecular FormulaC30H33N5O7
Molecular Weight575.62 g/mol
Exact Mass575.24
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)ccc1O
InChIInChI=1S/C30H33N5O7/c1-39-25-13-11-20(16-27(25)41-3)35(28(37)18-34-23-9-5-4-8-22(23)32-33-34)29(19-10-12-24(36)26(15-19)40-2)30(38)31-17-21-7-6-14-42-21/h4-5,8-13,15-16,21,29,36H,6-7,14,17-18H2,1-3H3,(H,31,38)
InChIKeyRFZDQBLNWIVHTI-UHFFFAOYSA-N
XLogP3.23
TPSA137.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.62
LogP ≤ 53.23
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-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191558) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is COc1cc(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-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is RFZDQBLNWIVHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O7/c1-39-25-13-11-20(16-27(25)41-3)35(28(37)18-34-23-9-5-4-8-22(23)32-33-34)29(19-10-12-24(36)26(15-19)40-2)30(38)31-17-21-7-6-14-42-21/h4-5,8-13,15-16,21,29,36H,6-7,14,17-18H2,1-3H3,(H,31,38).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 575.62 g/mol, XLogP of 3.23, 11 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-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).