methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate

C27H34N2O5 — CID 19087699

About methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate

methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate (PubChem CID 19087699) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate
• PubChem CID: 19087699
• Molecular Formula: C27H34N2O5
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.25
• IUPAC Name: methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate
• SMILES: CCOC(=O)N(CCCCN1CC=C(c2ccccc2)CC1)c1cc(OC)ccc1C(=O)OC
• InChI: InChI=1S/C27H34N2O5/c1-4-34-27(31)29(25-20-23(32-2)12-13-24(25)26(30)33-3)17-9-8-16-28-18-14-22(15-19-28)21-10-6-5-7-11-21/h5-7,10-14,20H,4,8-9,15-19H2,1-3H3
• InChIKey: OKBYNWHXKFFHRI-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate?

The IUPAC name of methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate (CID 19087699) is methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate.

What is the SMILES notation for methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate?

The canonical SMILES for methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate is CCOC(=O)N(CCCCN1CC=C(c2ccccc2)CC1)c1cc(OC)ccc1C(=O)OC.

What is the InChIKey of methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate?

The InChIKey is OKBYNWHXKFFHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-4-34-27(31)29(25-20-23(32-2)12-13-24(25)26(30)33-3)17-9-8-16-28-18-14-22(15-19-28)21-10-6-5-7-11-21/h5-7,10-14,20H,4,8-9,15-19H2,1-3H3.

What are the key properties of methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate?

methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate has a molecular weight of 466.58 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 19087699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).