2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-methylphenyl)acetamide

C32H30N6O3 — CID 3188608

IUPAC2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-methylphenyl)acetamide
SMILESCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H30N6O3/c1-22-12-14-25(15-13-22)31(32(41)33-20-24-8-4-3-5-9-24)38(27-18-16-26(17-19-27)34-23(2)39)30(40)21-37-29-11-7-6-10-28(29)35-36-37/h3-19,31H,20-21H2,1-2H3,(H,33,41)(H,34,39)
InChIKeyHUXBEURSDRUQLZ-UHFFFAOYSA-N
MW546.63 g/mol
LogP4.79
Rot. Bonds9

About 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-methylphenyl)acetamide

2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-methylphenyl)acetamide (PubChem CID 3188608) has the molecular formula C32H30N6O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-methylphenyl)acetamide
PubChem CID3188608
Molecular FormulaC32H30N6O3
Molecular Weight546.63 g/mol
Exact Mass546.24
IUPAC Name2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-methylphenyl)acetamide
SMILESCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H30N6O3/c1-22-12-14-25(15-13-22)31(32(41)33-20-24-8-4-3-5-9-24)38(27-18-16-26(17-19-27)34-23(2)39)30(40)21-37-29-11-7-6-10-28(29)35-36-37/h3-19,31H,20-21H2,1-2H3,(H,33,41)(H,34,39)
InChIKeyHUXBEURSDRUQLZ-UHFFFAOYSA-N
XLogP4.79
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-methylphenyl)acetamide?
The IUPAC name of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-methylphenyl)acetamide (CID 3188608) is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-methylphenyl)acetamide is CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-methylphenyl)acetamide?
The InChIKey is HUXBEURSDRUQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O3/c1-22-12-14-25(15-13-22)31(32(41)33-20-24-8-4-3-5-9-24)38(27-18-16-26(17-19-27)34-23(2)39)30(40)21-37-29-11-7-6-10-28(29)35-36-37/h3-19,31H,20-21H2,1-2H3,(H,33,41)(H,34,39).
What are the key properties of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-methylphenyl)acetamide?
2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-methylphenyl)acetamide has a molecular weight of 546.63 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 3188608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).