2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide

C30H35N5O2 — CID 3195318

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2c(C)cccc2C)cc1
InChIInChI=1S/C30H35N5O2/c1-20(2)17-18-31-30(37)29(24-15-13-21(3)14-16-24)35(28-22(4)9-8-10-23(28)5)27(36)19-34-26-12-7-6-11-25(26)32-33-34/h6-16,20,29H,17-19H2,1-5H3,(H,31,37)
InChIKeyGPFJHWBDTOZVJV-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.29
Rot. Bonds9

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (PubChem CID 3195318) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
PubChem CID3195318
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2c(C)cccc2C)cc1
InChIInChI=1S/C30H35N5O2/c1-20(2)17-18-31-30(37)29(24-15-13-21(3)14-16-24)35(28-22(4)9-8-10-23(28)5)27(36)19-34-26-12-7-6-11-25(26)32-33-34/h6-16,20,29H,17-19H2,1-5H3,(H,31,37)
InChIKeyGPFJHWBDTOZVJV-UHFFFAOYSA-N
XLogP5.29
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (CID 3195318) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is Cc1ccc(C(C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2c(C)cccc2C)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The InChIKey is GPFJHWBDTOZVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-20(2)17-18-31-30(37)29(24-15-13-21(3)14-16-24)35(28-22(4)9-8-10-23(28)5)27(36)19-34-26-12-7-6-11-25(26)32-33-34/h6-16,20,29H,17-19H2,1-5H3,(H,31,37).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide has a molecular weight of 497.64 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 3195318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).