2-[N-(3-methoxypropyl)-2-propylanilino]-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]prop-2-enamide

C30H48N4O4 — CID 143914277

About 2-[N-(3-methoxypropyl)-2-propylanilino]-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]prop-2-enamide

2-[N-(3-methoxypropyl)-2-propylanilino]-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]prop-2-enamide (PubChem CID 143914277) has the molecular formula C30H48N4O4 and a molecular weight of 528.74 g/mol. Its IUPAC name is 2-[N-(3-methoxypropyl)-2-propylanilino]-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[N-(3-methoxypropyl)-2-propylanilino]-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]prop-2-enamide
• PubChem CID: 143914277
• Molecular Formula: C30H48N4O4
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.37
• IUPAC Name: 2-[N-(3-methoxypropyl)-2-propylanilino]-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]prop-2-enamide
• SMILES: C=C(C(=O)N(CC(C)C)C1CNCC(C(=O)N2CCOCC2)C1)N(CCCOC)c1ccccc1CCC
• InChI: InChI=1S/C30H48N4O4/c1-6-10-25-11-7-8-12-28(25)33(13-9-16-37-5)24(4)29(35)34(22-23(2)3)27-19-26(20-31-21-27)30(36)32-14-17-38-18-15-32/h7-8,11-12,23,26-27,31H,4,6,9-10,13-22H2,1-3,5H3
• InChIKey: KTDTUKJNPZJULI-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-(3-methoxypropyl)-2-propylanilino]-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]prop-2-enamide?

The IUPAC name of 2-[N-(3-methoxypropyl)-2-propylanilino]-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]prop-2-enamide (CID 143914277) is 2-[N-(3-methoxypropyl)-2-propylanilino]-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]prop-2-enamide.

What is the SMILES notation for 2-[N-(3-methoxypropyl)-2-propylanilino]-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]prop-2-enamide?

The canonical SMILES for 2-[N-(3-methoxypropyl)-2-propylanilino]-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]prop-2-enamide is C=C(C(=O)N(CC(C)C)C1CNCC(C(=O)N2CCOCC2)C1)N(CCCOC)c1ccccc1CCC.

What is the InChIKey of 2-[N-(3-methoxypropyl)-2-propylanilino]-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]prop-2-enamide?

The InChIKey is KTDTUKJNPZJULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O4/c1-6-10-25-11-7-8-12-28(25)33(13-9-16-37-5)24(4)29(35)34(22-23(2)3)27-19-26(20-31-21-27)30(36)32-14-17-38-18-15-32/h7-8,11-12,23,26-27,31H,4,6,9-10,13-22H2,1-3,5H3.

What are the key properties of 2-[N-(3-methoxypropyl)-2-propylanilino]-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]prop-2-enamide?

2-[N-(3-methoxypropyl)-2-propylanilino]-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]prop-2-enamide has a molecular weight of 528.74 g/mol, XLogP of 3.32, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(3-methoxypropyl)-2-propylanilino]-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 143914277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).