N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-piperidin-4-ylpropanamide;dihydrochloride

C29H53Cl2N3O5 — CID 68576271

About N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-piperidin-4-ylpropanamide;dihydrochloride

N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-piperidin-4-ylpropanamide;dihydrochloride (PubChem CID 68576271) has the molecular formula C29H53Cl2N3O5 and a molecular weight of 594.67 g/mol. Its IUPAC name is N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-piperidin-4-ylpropanamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-piperidin-4-ylpropanamide;dihydrochloride
• PubChem CID: 68576271
• Molecular Formula: C29H53Cl2N3O5
• Molecular Weight: 594.67 g/mol
• Exact Mass: 593.34
• IUPAC Name: N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-piperidin-4-ylpropanamide;dihydrochloride
• SMILES: COCCCOc1cc(CC(CC(N)C(O)CNC(=O)C(C)(C)C2CCNCC2)C(C)C)ccc1OC.Cl.Cl
• InChI: InChI=1S/C29H51N3O5.2ClH/c1-20(2)22(16-21-8-9-26(36-6)27(17-21)37-15-7-14-35-5)18-24(30)25(33)19-32-28(34)29(3,4)23-10-12-31-13-11-23;;/h8-9,17,20,22-25,31,33H,7,10-16,18-19,30H2,1-6H3,(H,32,34);2*1H
• InChIKey: YURDJBJDKLUONL-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 115.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-piperidin-4-ylpropanamide;dihydrochloride?

The IUPAC name of N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-piperidin-4-ylpropanamide;dihydrochloride (CID 68576271) is N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-piperidin-4-ylpropanamide;dihydrochloride.

What is the SMILES notation for N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-piperidin-4-ylpropanamide;dihydrochloride?

The canonical SMILES for N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-piperidin-4-ylpropanamide;dihydrochloride is COCCCOc1cc(CC(CC(N)C(O)CNC(=O)C(C)(C)C2CCNCC2)C(C)C)ccc1OC.Cl.Cl.

What is the InChIKey of N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-piperidin-4-ylpropanamide;dihydrochloride?

The InChIKey is YURDJBJDKLUONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3O5.2ClH/c1-20(2)22(16-21-8-9-26(36-6)27(17-21)37-15-7-14-35-5)18-24(30)25(33)19-32-28(34)29(3,4)23-10-12-31-13-11-23;;/h8-9,17,20,22-25,31,33H,7,10-16,18-19,30H2,1-6H3,(H,32,34);2*1H.

What are the key properties of N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-piperidin-4-ylpropanamide;dihydrochloride?

N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-piperidin-4-ylpropanamide;dihydrochloride has a molecular weight of 594.67 g/mol, XLogP of 3.99, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-piperidin-4-ylpropanamide;dihydrochloride is sourced from PubChem (CID 68576271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).