ethyl 1-[2-(benzylamino)-2-oxoethyl]-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate

C31H32N2O5 — CID 4994440

About ethyl 1-[2-(benzylamino)-2-oxoethyl]-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate

ethyl 1-[2-(benzylamino)-2-oxoethyl]-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 4994440) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl 1-[2-(benzylamino)-2-oxoethyl]-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-(benzylamino)-2-oxoethyl]-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 4994440
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: ethyl 1-[2-(benzylamino)-2-oxoethyl]-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(CC(=O)NCc2ccccc2)C(=O)CC1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C31H32N2O5/c1-3-37-31(36)30-22(2)33(20-28(34)32-19-23-10-6-4-7-11-23)29(35)18-27(30)25-14-16-26(17-15-25)38-21-24-12-8-5-9-13-24/h4-17,27H,3,18-21H2,1-2H3,(H,32,34)
• InChIKey: YOYDDPSUVYFLGE-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(benzylamino)-2-oxoethyl]-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 1-[2-(benzylamino)-2-oxoethyl]-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate (CID 4994440) is ethyl 1-[2-(benzylamino)-2-oxoethyl]-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for ethyl 1-[2-(benzylamino)-2-oxoethyl]-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for ethyl 1-[2-(benzylamino)-2-oxoethyl]-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(CC(=O)NCc2ccccc2)C(=O)CC1c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of ethyl 1-[2-(benzylamino)-2-oxoethyl]-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate?

The InChIKey is YOYDDPSUVYFLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-3-37-31(36)30-22(2)33(20-28(34)32-19-23-10-6-4-7-11-23)29(35)18-27(30)25-14-16-26(17-15-25)38-21-24-12-8-5-9-13-24/h4-17,27H,3,18-21H2,1-2H3,(H,32,34).

What are the key properties of ethyl 1-[2-(benzylamino)-2-oxoethyl]-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate?

ethyl 1-[2-(benzylamino)-2-oxoethyl]-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-(benzylamino)-2-oxoethyl]-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 4994440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).