N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide

C31H40FN4O3+ — CID 178150761

About N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide

N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide (PubChem CID 178150761) has the molecular formula C31H40FN4O3+ and a molecular weight of 535.68 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide
• PubChem CID: 178150761
• Molecular Formula: C31H40FN4O3+
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.31
• IUPAC Name: N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide
• SMILES: C=CC(=O)[N+]1=C(C)CN(C[C@@H](Oc2ccc(C(=O)NCC3(N(C)C)CCC3)cc2)c2ccc(C)c(F)c2)CC1
• InChI: InChI=1S/C31H39FN4O3/c1-6-29(37)36-17-16-35(19-23(36)3)20-28(25-9-8-22(2)27(32)18-25)39-26-12-10-24(11-13-26)30(38)33-21-31(34(4)5)14-7-15-31/h6,8-13,18,28H,1,7,14-17,19-21H2,2-5H3/p+1/t28-/m1/s1
• InChIKey: DVTBNVOHFVSBAN-MUUNZHRXSA-O
• XLogP: 3.97
• TPSA: 64.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide?

The IUPAC name of N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide (CID 178150761) is N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide.

What is the SMILES notation for N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide?

The canonical SMILES for N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide is C=CC(=O)[N+]1=C(C)CN(C[C@@H](Oc2ccc(C(=O)NCC3(N(C)C)CCC3)cc2)c2ccc(C)c(F)c2)CC1.

What is the InChIKey of N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide?

The InChIKey is DVTBNVOHFVSBAN-MUUNZHRXSA-O. The full InChI is InChI=1S/C31H39FN4O3/c1-6-29(37)36-17-16-35(19-23(36)3)20-28(25-9-8-22(2)27(32)18-25)39-26-12-10-24(11-13-26)30(38)33-21-31(34(4)5)14-7-15-31/h6,8-13,18,28H,1,7,14-17,19-21H2,2-5H3/p+1/t28-/m1/s1.

What are the key properties of N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide?

N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide has a molecular weight of 535.68 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide is sourced from PubChem (CID 178150761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).