2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C31H38N2O4 — CID 133151206

About 2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133151206) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133151206
• Molecular Formula: C31H38N2O4
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.28
• IUPAC Name: 2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: COc1cccc(CN(C(=O)COc2ccccc2C(C)C)C(Cc2ccccc2)C(=O)NC(C)C)c1
• InChI: InChI=1S/C31H38N2O4/c1-22(2)27-16-9-10-17-29(27)37-21-30(34)33(20-25-14-11-15-26(18-25)36-5)28(31(35)32-23(3)4)19-24-12-7-6-8-13-24/h6-18,22-23,28H,19-21H2,1-5H3,(H,32,35)
• InChIKey: ZZIVJWVNIDJFNQ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133151206) is 2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1cccc(CN(C(=O)COc2ccccc2C(C)C)C(Cc2ccccc2)C(=O)NC(C)C)c1.

What is the InChIKey of 2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is ZZIVJWVNIDJFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-22(2)27-16-9-10-17-29(27)37-21-30(34)33(20-25-14-11-15-26(18-25)36-5)28(31(35)32-23(3)4)19-24-12-7-6-8-13-24/h6-18,22-23,28H,19-21H2,1-5H3,(H,32,35).

What are the key properties of 2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 502.66 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133151206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).