2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

C30H32N6O5 — CID 3191469

IUPAC2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C30H32N6O5/c1-20(37)32-22-11-13-23(14-12-22)36(28(38)19-35-27-8-4-3-7-26(27)33-34-35)29(21-9-15-24(40-2)16-10-21)30(39)31-18-25-6-5-17-41-25/h3-4,7-16,25,29H,5-6,17-19H2,1-2H3,(H,31,39)(H,32,37)
InChIKeyKMZDAUWGOMFZCP-UHFFFAOYSA-N
MW556.62 g/mol
LogP3.47
Rot. Bonds10

About 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191469) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3191469
Molecular FormulaC30H32N6O5
Molecular Weight556.62 g/mol
Exact Mass556.24
IUPAC Name2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C30H32N6O5/c1-20(37)32-22-11-13-23(14-12-22)36(28(38)19-35-27-8-4-3-7-26(27)33-34-35)29(21-9-15-24(40-2)16-10-21)30(39)31-18-25-6-5-17-41-25/h3-4,7-16,25,29H,5-6,17-19H2,1-2H3,(H,31,39)(H,32,37)
InChIKeyKMZDAUWGOMFZCP-UHFFFAOYSA-N
XLogP3.47
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191469) is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is KMZDAUWGOMFZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5/c1-20(37)32-22-11-13-23(14-12-22)36(28(38)19-35-27-8-4-3-7-26(27)33-34-35)29(21-9-15-24(40-2)16-10-21)30(39)31-18-25-6-5-17-41-25/h3-4,7-16,25,29H,5-6,17-19H2,1-2H3,(H,31,39)(H,32,37).
What are the key properties of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 556.62 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).