2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide

C31H29N5O4 — CID 3188600

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H29N5O4/c1-39-25-16-12-23(13-17-25)30(31(38)32-20-22-8-4-3-5-9-22)36(24-14-18-26(40-2)19-15-24)29(37)21-35-28-11-7-6-10-27(28)33-34-35/h3-19,30H,20-21H2,1-2H3,(H,32,38)
InChIKeyXRBNEYBEEGDZIZ-UHFFFAOYSA-N
MW535.60 g/mol
LogP4.54
Rot. Bonds10

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide (PubChem CID 3188600) has the molecular formula C31H29N5O4 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide
PubChem CID3188600
Molecular FormulaC31H29N5O4
Molecular Weight535.60 g/mol
Exact Mass535.22
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H29N5O4/c1-39-25-16-12-23(13-17-25)30(31(38)32-20-22-8-4-3-5-9-22)36(24-14-18-26(40-2)19-15-24)29(37)21-35-28-11-7-6-10-27(28)33-34-35/h3-19,30H,20-21H2,1-2H3,(H,32,38)
InChIKeyXRBNEYBEEGDZIZ-UHFFFAOYSA-N
XLogP4.54
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide (CID 3188600) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide?
The InChIKey is XRBNEYBEEGDZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4/c1-39-25-16-12-23(13-17-25)30(31(38)32-20-22-8-4-3-5-9-22)36(24-14-18-26(40-2)19-15-24)29(37)21-35-28-11-7-6-10-27(28)33-34-35/h3-19,30H,20-21H2,1-2H3,(H,32,38).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide has a molecular weight of 535.60 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3188600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).