N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-ethoxybenzoyl)-2-pyridinyl]methyl]-4-methoxyphenyl]prop-2-enamide

C30H36N4O4 — CID 158897475

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-ethoxybenzoyl)-2-pyridinyl]methyl]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-ethoxybenzoyl)-2-pyridinyl]methyl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 158897475) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-ethoxybenzoyl)-2-pyridinyl]methyl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-ethoxybenzoyl)-2-pyridinyl]methyl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 158897475
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-ethoxybenzoyl)-2-pyridinyl]methyl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Cc2cc(C(=O)c3ccc(OCC)cc3)ccn2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H36N4O4/c1-7-29(35)32-26-19-23(28(37-6)20-27(26)34(5)16-15-33(3)4)18-24-17-22(13-14-31-24)30(36)21-9-11-25(12-10-21)38-8-2/h7,9-14,17,19-20H,1,8,15-16,18H2,2-6H3,(H,32,35)
• InChIKey: JEZYUPXGJUOVOD-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-ethoxybenzoyl)-2-pyridinyl]methyl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-ethoxybenzoyl)-2-pyridinyl]methyl]-4-methoxyphenyl]prop-2-enamide (CID 158897475) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-ethoxybenzoyl)-2-pyridinyl]methyl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-ethoxybenzoyl)-2-pyridinyl]methyl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-ethoxybenzoyl)-2-pyridinyl]methyl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Cc2cc(C(=O)c3ccc(OCC)cc3)ccn2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-ethoxybenzoyl)-2-pyridinyl]methyl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is JEZYUPXGJUOVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-7-29(35)32-26-19-23(28(37-6)20-27(26)34(5)16-15-33(3)4)18-24-17-22(13-14-31-24)30(36)21-9-11-25(12-10-21)38-8-2/h7,9-14,17,19-20H,1,8,15-16,18H2,2-6H3,(H,32,35).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-ethoxybenzoyl)-2-pyridinyl]methyl]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-ethoxybenzoyl)-2-pyridinyl]methyl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 516.64 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-ethoxybenzoyl)-2-pyridinyl]methyl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 158897475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).