N-[(3,4-dichlorophenyl)methyl]-3-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide

C28H32Cl2N2O4 — CID 11455382

About N-[(3,4-dichlorophenyl)methyl]-3-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide

N-[(3,4-dichlorophenyl)methyl]-3-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide (PubChem CID 11455382) has the molecular formula C28H32Cl2N2O4 and a molecular weight of 531.48 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methyl]-3-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide
• PubChem CID: 11455382
• Molecular Formula: C28H32Cl2N2O4
• Molecular Weight: 531.48 g/mol
• Exact Mass: 530.17
• IUPAC Name: N-[(3,4-dichlorophenyl)methyl]-3-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide
• SMILES: CC(Cc1cccc(CCC(=O)NCc2ccc(Cl)c(Cl)c2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
• InChI: InChI=1S/C28H32Cl2N2O4/c1-18(31-16-27(35)22-7-9-26(34)23(14-22)17-33)11-20-4-2-3-19(12-20)6-10-28(36)32-15-21-5-8-24(29)25(30)13-21/h2-5,7-9,12-14,18,27,31,33-35H,6,10-11,15-17H2,1H3,(H,32,36)/t18?,27-/m0/s1
• InChIKey: IZKIEDAMUWSQIY-UEEDVJNSSA-N
• XLogP: 4.69
• TPSA: 101.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide?

The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide (CID 11455382) is N-[(3,4-dichlorophenyl)methyl]-3-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide.

What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide?

The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide is CC(Cc1cccc(CCC(=O)NCc2ccc(Cl)c(Cl)c2)c1)NC[C@H](O)c1ccc(O)c(CO)c1.

What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide?

The InChIKey is IZKIEDAMUWSQIY-UEEDVJNSSA-N. The full InChI is InChI=1S/C28H32Cl2N2O4/c1-18(31-16-27(35)22-7-9-26(34)23(14-22)17-33)11-20-4-2-3-19(12-20)6-10-28(36)32-15-21-5-8-24(29)25(30)13-21/h2-5,7-9,12-14,18,27,31,33-35H,6,10-11,15-17H2,1H3,(H,32,36)/t18?,27-/m0/s1.

What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide?

N-[(3,4-dichlorophenyl)methyl]-3-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide has a molecular weight of 531.48 g/mol, XLogP of 4.69, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methyl]-3-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide is sourced from PubChem (CID 11455382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).