N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(4-methoxyphenyl)-2-methylpropanamide;hydrochloride

C31H49ClN2O6 — CID 68576160

About N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(4-methoxyphenyl)-2-methylpropanamide;hydrochloride

N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(4-methoxyphenyl)-2-methylpropanamide;hydrochloride (PubChem CID 68576160) has the molecular formula C31H49ClN2O6 and a molecular weight of 581.19 g/mol. Its IUPAC name is N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(4-methoxyphenyl)-2-methylpropanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(4-methoxyphenyl)-2-methylpropanamide;hydrochloride
• PubChem CID: 68576160
• Molecular Formula: C31H49ClN2O6
• Molecular Weight: 581.19 g/mol
• Exact Mass: 580.33
• IUPAC Name: N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(4-methoxyphenyl)-2-methylpropanamide;hydrochloride
• SMILES: COCCCOc1cc(CC(CC(N)C(O)CNC(=O)C(C)(C)c2ccc(OC)cc2)C(C)C)ccc1OC.Cl
• InChI: InChI=1S/C31H48N2O6.ClH/c1-21(2)23(17-22-9-14-28(38-7)29(18-22)39-16-8-15-36-5)19-26(32)27(34)20-33-30(35)31(3,4)24-10-12-25(37-6)13-11-24;/h9-14,18,21,23,26-27,34H,8,15-17,19-20,32H2,1-7H3,(H,33,35);1H
• InChIKey: QQSSWGDMMFLSPY-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 112.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.19
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
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-(4-methoxyphenyl)-2-methylpropanamide;hydrochloride?

The IUPAC name of N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(4-methoxyphenyl)-2-methylpropanamide;hydrochloride (CID 68576160) is N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(4-methoxyphenyl)-2-methylpropanamide;hydrochloride.

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

The canonical SMILES for N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(4-methoxyphenyl)-2-methylpropanamide;hydrochloride is COCCCOc1cc(CC(CC(N)C(O)CNC(=O)C(C)(C)c2ccc(OC)cc2)C(C)C)ccc1OC.Cl.

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

The InChIKey is QQSSWGDMMFLSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O6.ClH/c1-21(2)23(17-22-9-14-28(38-7)29(18-22)39-16-8-15-36-5)19-26(32)27(34)20-33-30(35)31(3,4)24-10-12-25(37-6)13-11-24;/h9-14,18,21,23,26-27,34H,8,15-17,19-20,32H2,1-7H3,(H,33,35);1H.

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

N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(4-methoxyphenyl)-2-methylpropanamide;hydrochloride has a molecular weight of 581.19 g/mol, XLogP of 4.53, 17 rotatable bonds, 3 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-(4-methoxyphenyl)-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 68576160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).