ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate

C25H33N3O3 — CID 123460417

About ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate

ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate (PubChem CID 123460417) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate
• PubChem CID: 123460417
• Molecular Formula: C25H33N3O3
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.25
• IUPAC Name: ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cccc(N(C(=O)NC)C(C)C)c1)N2
• InChI: InChI=1S/C25H33N3O3/c1-7-31-23(29)18-11-12-21-19(13-18)15-25(4,5)22(27-21)17-9-8-10-20(14-17)28(16(2)3)24(30)26-6/h8-14,16,22,27H,7,15H2,1-6H3,(H,26,30)
• InChIKey: YDWIPOVTKFLGKZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate?

The IUPAC name of ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate (CID 123460417) is ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate.

What is the SMILES notation for ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate?

The canonical SMILES for ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate is CCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cccc(N(C(=O)NC)C(C)C)c1)N2.

What is the InChIKey of ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate?

The InChIKey is YDWIPOVTKFLGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-7-31-23(29)18-11-12-21-19(13-18)15-25(4,5)22(27-21)17-9-8-10-20(14-17)28(16(2)3)24(30)26-6/h8-14,16,22,27H,7,15H2,1-6H3,(H,26,30).

What are the key properties of ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate?

ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 123460417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).