4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide

C30H34N2O6 — CID 91437056

About 4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide

4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide (PubChem CID 91437056) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide
• PubChem CID: 91437056
• Molecular Formula: C30H34N2O6
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.24
• IUPAC Name: 4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide
• SMILES: COCC(C)NC(=O)C(=Cc1ccc(C(=O)NOC2CCCCO2)cc1)COc1cccc2ccccc12
• InChI: InChI=1S/C30H34N2O6/c1-21(19-35-2)31-29(33)25(20-37-27-11-7-9-23-8-3-4-10-26(23)27)18-22-13-15-24(16-14-22)30(34)32-38-28-12-5-6-17-36-28/h3-4,7-11,13-16,18,21,28H,5-6,12,17,19-20H2,1-2H3,(H,31,33)(H,32,34)
• InChIKey: JPODWODJCXQTPT-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide?

The IUPAC name of 4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide (CID 91437056) is 4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide.

What is the SMILES notation for 4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide?

The canonical SMILES for 4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide is COCC(C)NC(=O)C(=Cc1ccc(C(=O)NOC2CCCCO2)cc1)COc1cccc2ccccc12.

What is the InChIKey of 4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide?

The InChIKey is JPODWODJCXQTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-21(19-35-2)31-29(33)25(20-37-27-11-7-9-23-8-3-4-10-26(23)27)18-22-13-15-24(16-14-22)30(34)32-38-28-12-5-6-17-36-28/h3-4,7-11,13-16,18,21,28H,5-6,12,17,19-20H2,1-2H3,(H,31,33)(H,32,34).

What are the key properties of 4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide?

4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide has a molecular weight of 518.61 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 91437056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).