N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide

C30H31N3O4 — CID 10217757

About N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide

N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide (PubChem CID 10217757) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide
• PubChem CID: 10217757
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide
• SMILES: COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1-c1ccccc1
• InChI: InChI=1S/C30H31N3O4/c1-37-30-14-12-25(18-26(30)22-5-3-2-4-6-22)33-24-10-7-21(8-11-24)15-16-31-19-29(36)23-9-13-28(35)27(17-23)32-20-34/h2-14,17-18,20,29,31,33,35-36H,15-16,19H2,1H3,(H,32,34)/t29-/m0/s1
• InChIKey: PZCSJBQJENRLHD-LJAQVGFWSA-N
• XLogP: 5.25
• TPSA: 102.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide?

The IUPAC name of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide (CID 10217757) is N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide.

What is the SMILES notation for N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide?

The canonical SMILES for N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide is COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1-c1ccccc1.

What is the InChIKey of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide?

The InChIKey is PZCSJBQJENRLHD-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-37-30-14-12-25(18-26(30)22-5-3-2-4-6-22)33-24-10-7-21(8-11-24)15-16-31-19-29(36)23-9-13-28(35)27(17-23)32-20-34/h2-14,17-18,20,29,31,33,35-36H,15-16,19H2,1H3,(H,32,34)/t29-/m0/s1.

What are the key properties of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide?

N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide has a molecular weight of 497.60 g/mol, XLogP of 5.25, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide is sourced from PubChem (CID 10217757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).