2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C32H39BrN2O4 — CID 133257545

About 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133257545) has the molecular formula C32H39BrN2O4 and a molecular weight of 595.58 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133257545
• Molecular Formula: C32H39BrN2O4
• Molecular Weight: 595.58 g/mol
• Exact Mass: 594.21
• IUPAC Name: 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CCOc1ccc(CCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC(C)C)cc1OCC
• InChI: InChI=1S/C32H39BrN2O4/c1-5-38-29-17-15-25(21-30(29)39-6-2)16-18-31(36)35(22-26-13-10-14-27(33)19-26)28(32(37)34-23(3)4)20-24-11-8-7-9-12-24/h7-15,17,19,21,23,28H,5-6,16,18,20,22H2,1-4H3,(H,34,37)
• InChIKey: IHTYPSUGMNBWPY-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133257545) is 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CCOc1ccc(CCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC(C)C)cc1OCC.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is IHTYPSUGMNBWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrN2O4/c1-5-38-29-17-15-25(21-30(29)39-6-2)16-18-31(36)35(22-26-13-10-14-27(33)19-26)28(32(37)34-23(3)4)20-24-11-8-7-9-12-24/h7-15,17,19,21,23,28H,5-6,16,18,20,22H2,1-4H3,(H,34,37).

What are the key properties of 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 595.58 g/mol, XLogP of 6.34, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133257545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).