ethyl 3-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride

C29H35ClN2O4 — CID 44541355

About ethyl 3-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride

ethyl 3-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride (PubChem CID 44541355) has the molecular formula C29H35ClN2O4 and a molecular weight of 511.06 g/mol. Its IUPAC name is ethyl 3-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 3-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride
• PubChem CID: 44541355
• Molecular Formula: C29H35ClN2O4
• Molecular Weight: 511.06 g/mol
• Exact Mass: 510.23
• IUPAC Name: ethyl 3-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride
• SMILES: CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(C#N)c1.Cl
• InChI: InChI=1S/C29H34N2O4.ClH/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22;/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3;1H/t26-;/m1./s1
• InChIKey: IFWPZKFWNGLFCD-UFTMZEDQSA-N
• XLogP: 4.98
• TPSA: 91.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.06
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride?

The IUPAC name of ethyl 3-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride (CID 44541355) is ethyl 3-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride.

What is the SMILES notation for ethyl 3-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride?

The canonical SMILES for ethyl 3-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride is CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(C#N)c1.Cl.

What is the InChIKey of ethyl 3-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride?

The InChIKey is IFWPZKFWNGLFCD-UFTMZEDQSA-N. The full InChI is InChI=1S/C29H34N2O4.ClH/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22;/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3;1H/t26-;/m1./s1.

What are the key properties of ethyl 3-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride?

ethyl 3-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride has a molecular weight of 511.06 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 44541355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).