N-butoxyacetamide;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide

C31H45N5O6 — CID 144886413

About N-butoxyacetamide;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide

N-butoxyacetamide;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide (PubChem CID 144886413) has the molecular formula C31H45N5O6 and a molecular weight of 583.73 g/mol. Its IUPAC name is N-butoxyacetamide;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide.

Molecular Properties

• Compound Name: N-butoxyacetamide;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide
• PubChem CID: 144886413
• Molecular Formula: C31H45N5O6
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.34
• IUPAC Name: N-butoxyacetamide;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide
• SMILES: CCCCONC(C)=O.COCC(NC(=O)CNC(=O)CCc1ccccc1)C(=O)NCc1cccc2c1NCCC2
• InChI: InChI=1S/C25H32N4O4.C6H13NO2/c1-33-17-21(25(32)28-15-20-10-5-9-19-11-6-14-26-24(19)20)29-23(31)16-27-22(30)13-12-18-7-3-2-4-8-18;1-3-4-5-9-7-6(2)8/h2-5,7-10,21,26H,6,11-17H2,1H3,(H,27,30)(H,28,32)(H,29,31);3-5H2,1-2H3,(H,7,8)
• InChIKey: IGPVNMYDEWHWQE-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 146.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butoxyacetamide;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide?

The IUPAC name of N-butoxyacetamide;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide (CID 144886413) is N-butoxyacetamide;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide.

What is the SMILES notation for N-butoxyacetamide;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide?

The canonical SMILES for N-butoxyacetamide;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide is CCCCONC(C)=O.COCC(NC(=O)CNC(=O)CCc1ccccc1)C(=O)NCc1cccc2c1NCCC2.

What is the InChIKey of N-butoxyacetamide;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide?

The InChIKey is IGPVNMYDEWHWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4.C6H13NO2/c1-33-17-21(25(32)28-15-20-10-5-9-19-11-6-14-26-24(19)20)29-23(31)16-27-22(30)13-12-18-7-3-2-4-8-18;1-3-4-5-9-7-6(2)8/h2-5,7-10,21,26H,6,11-17H2,1H3,(H,27,30)(H,28,32)(H,29,31);3-5H2,1-2H3,(H,7,8).

What are the key properties of N-butoxyacetamide;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide?

N-butoxyacetamide;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide has a molecular weight of 583.73 g/mol, XLogP of 2.40, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butoxyacetamide;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide is sourced from PubChem (CID 144886413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).