ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride

C25H34ClN3O7 — CID 21326405

About ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride

ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride (PubChem CID 21326405) has the molecular formula C25H34ClN3O7 and a molecular weight of 524.01 g/mol. Its IUPAC name is ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride
• PubChem CID: 21326405
• Molecular Formula: C25H34ClN3O7
• Molecular Weight: 524.01 g/mol
• Exact Mass: 523.21
• IUPAC Name: ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride
• SMILES: CCOC(=O)Nc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)c2c1NC(=O)CC2.Cl
• InChI: InChI=1S/C25H33N3O7.ClH/c1-4-34-25(31)27-19-7-9-20(18-6-10-23(30)28-24(18)19)35-15-17(29)14-26-12-11-16-5-8-21(32-2)22(13-16)33-3;/h5,7-9,13,17,26,29H,4,6,10-12,14-15H2,1-3H3,(H,27,31)(H,28,30);1H
• InChIKey: BGFVLJFDWOZDAB-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 127.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.01
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride?

The IUPAC name of ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride (CID 21326405) is ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride.

What is the SMILES notation for ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride?

The canonical SMILES for ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride is CCOC(=O)Nc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)c2c1NC(=O)CC2.Cl.

What is the InChIKey of ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride?

The InChIKey is BGFVLJFDWOZDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O7.ClH/c1-4-34-25(31)27-19-7-9-20(18-6-10-23(30)28-24(18)19)35-15-17(29)14-26-12-11-16-5-8-21(32-2)22(13-16)33-3;/h5,7-9,13,17,26,29H,4,6,10-12,14-15H2,1-3H3,(H,27,31)(H,28,30);1H.

What are the key properties of ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride?

ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride has a molecular weight of 524.01 g/mol, XLogP of 3.15, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride is sourced from PubChem (CID 21326405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).