methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C29H34N2O3 — CID 21235786

About methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 21235786) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 21235786
• Molecular Formula: C29H34N2O3
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.26
• IUPAC Name: methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCN(Cc1ccccc1)c1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
• InChI: InChI=1S/C29H34N2O3/c1-6-31(18-20-10-8-7-9-11-20)22-14-12-21(13-15-22)26-25(28(33)34-5)19(2)30-23-16-29(3,4)17-24(32)27(23)26/h7-15,26,30H,6,16-18H2,1-5H3
• InChIKey: VKWMBEQLNJAKGT-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 21235786) is methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCN(Cc1ccccc1)c1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1.

What is the InChIKey of methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is VKWMBEQLNJAKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-6-31(18-20-10-8-7-9-11-20)22-14-12-21(13-15-22)26-25(28(33)34-5)19(2)30-23-16-29(3,4)17-24(32)27(23)26/h7-15,26,30H,6,16-18H2,1-5H3.

What are the key properties of methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 458.60 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 21235786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).