N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide

C31H41N3O4 — CID 57105634

About N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide

N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide (PubChem CID 57105634) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide
• PubChem CID: 57105634
• Molecular Formula: C31H41N3O4
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide
• SMILES: CC(C)CC(/N=C1\C=COCC1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C31H41N3O4/c1-22(2)19-27(32-25-15-17-37-18-16-25)29(35)33-28(30(36)34-31(3,4)5)20-23-11-13-26(14-12-23)38-21-24-9-7-6-8-10-24/h6-15,17,22,27-28H,16,18-21H2,1-5H3,(H,33,35)(H,34,36)/b32-25+
• InChIKey: QTDAKPRNIQKADN-WGPBWIAQSA-N
• XLogP: 5.00
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide?

The IUPAC name of N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide (CID 57105634) is N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide.

What is the SMILES notation for N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide?

The canonical SMILES for N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide is CC(C)CC(/N=C1\C=COCC1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C.

What is the InChIKey of N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide?

The InChIKey is QTDAKPRNIQKADN-WGPBWIAQSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-22(2)19-27(32-25-15-17-37-18-16-25)29(35)33-28(30(36)34-31(3,4)5)20-23-11-13-26(14-12-23)38-21-24-9-7-6-8-10-24/h6-15,17,22,27-28H,16,18-21H2,1-5H3,(H,33,35)(H,34,36)/b32-25+.

What are the key properties of N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide?

N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide has a molecular weight of 519.69 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide is sourced from PubChem (CID 57105634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).