(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C30H34N6O3 — CID 25312672

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 25312672) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 25312672
• Molecular Formula: C30H34N6O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C30H34N6O3/c1-21-10-14-24(15-11-21)36(28(37)20-35-27-9-5-4-8-26(27)32-33-35)29(22-12-16-23(17-13-22)34(2)3)30(38)31-19-25-7-6-18-39-25/h4-5,8-17,25,29H,6-7,18-20H2,1-3H3,(H,31,38)/t25-,29-/m1/s1
• InChIKey: SHASSZYUHNWYFW-VAVYLYDRSA-N
• XLogP: 3.88
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 25312672) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The InChIKey is SHASSZYUHNWYFW-VAVYLYDRSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-21-10-14-24(15-11-21)36(28(37)20-35-27-9-5-4-8-26(27)32-33-35)29(22-12-16-23(17-13-22)34(2)3)30(38)31-19-25-7-6-18-39-25/h4-5,8-17,25,29H,6-7,18-20H2,1-3H3,(H,31,38)/t25-,29-/m1/s1.

What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 526.64 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25312672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).