N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide

C30H35ClN2O5 — CID 133219721

About N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133219721) has the molecular formula C30H35ClN2O5 and a molecular weight of 539.07 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133219721
• Molecular Formula: C30H35ClN2O5
• Molecular Weight: 539.07 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1
• InChI: InChI=1S/C30H35ClN2O5/c1-5-21(2)32-30(35)28(15-22-10-7-6-8-11-22)33(19-23-12-9-13-24(31)14-23)29(34)20-38-27-17-25(36-3)16-26(18-27)37-4/h6-14,16-18,21,28H,5,15,19-20H2,1-4H3,(H,32,35)
• InChIKey: SGTLYXSIPLZMFX-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.07
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide (CID 133219721) is N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1.

What is the InChIKey of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide?

The InChIKey is SGTLYXSIPLZMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O5/c1-5-21(2)32-30(35)28(15-22-10-7-6-8-11-22)33(19-23-12-9-13-24(31)14-23)29(34)20-38-27-17-25(36-3)16-26(18-27)37-4/h6-14,16-18,21,28H,5,15,19-20H2,1-4H3,(H,32,35).

What are the key properties of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide?

N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 539.07 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133219721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).