N-[[4-[1-[(3,5-dimethoxyphenyl)methyl-methylamino]propan-2-yloxy]-3-(4-fluoro-2-methylphenyl)-5-formylphenyl]methyl]-N-[(Z)-2-(dimethylamino)ethenyl]methanimidamide

C33H41FN4O4 — CID 155736309

About N-[[4-[1-[(3,5-dimethoxyphenyl)methyl-methylamino]propan-2-yloxy]-3-(4-fluoro-2-methylphenyl)-5-formylphenyl]methyl]-N-[(Z)-2-(dimethylamino)ethenyl]methanimidamide

N-[[4-[1-[(3,5-dimethoxyphenyl)methyl-methylamino]propan-2-yloxy]-3-(4-fluoro-2-methylphenyl)-5-formylphenyl]methyl]-N-[(Z)-2-(dimethylamino)ethenyl]methanimidamide (PubChem CID 155736309) has the molecular formula C33H41FN4O4 and a molecular weight of 576.71 g/mol. Its IUPAC name is N-[[4-[1-[(3,5-dimethoxyphenyl)methyl-methylamino]propan-2-yloxy]-3-(4-fluoro-2-methylphenyl)-5-formylphenyl]methyl]-N-[(Z)-2-(dimethylamino)ethenyl]methanimidamide.

Molecular Properties

• Compound Name: N-[[4-[1-[(3,5-dimethoxyphenyl)methyl-methylamino]propan-2-yloxy]-3-(4-fluoro-2-methylphenyl)-5-formylphenyl]methyl]-N-[(Z)-2-(dimethylamino)ethenyl]methanimidamide
• PubChem CID: 155736309
• Molecular Formula: C33H41FN4O4
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.31
• IUPAC Name: N-[[4-[1-[(3,5-dimethoxyphenyl)methyl-methylamino]propan-2-yloxy]-3-(4-fluoro-2-methylphenyl)-5-formylphenyl]methyl]-N-[(Z)-2-(dimethylamino)ethenyl]methanimidamide
• SMILES: [H]/N=C/N(/C=C\N(C)C)Cc1cc(C=O)c(OC(C)CN(C)Cc2cc(OC)cc(OC)c2)c(-c2ccc(F)cc2C)c1
• InChI: InChI=1S/C33H41FN4O4/c1-23-12-28(34)8-9-31(23)32-16-25(20-38(22-35)11-10-36(3)4)13-27(21-39)33(32)42-24(2)18-37(5)19-26-14-29(40-6)17-30(15-26)41-7/h8-17,21-22,24,35H,18-20H2,1-7H3/b11-10-,35-22+
• InChIKey: JONMFAPMFHCFDQ-ZZOYZUHLSA-N
• XLogP: 5.97
• TPSA: 78.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-[(3,5-dimethoxyphenyl)methyl-methylamino]propan-2-yloxy]-3-(4-fluoro-2-methylphenyl)-5-formylphenyl]methyl]-N-[(Z)-2-(dimethylamino)ethenyl]methanimidamide?

The IUPAC name of N-[[4-[1-[(3,5-dimethoxyphenyl)methyl-methylamino]propan-2-yloxy]-3-(4-fluoro-2-methylphenyl)-5-formylphenyl]methyl]-N-[(Z)-2-(dimethylamino)ethenyl]methanimidamide (CID 155736309) is N-[[4-[1-[(3,5-dimethoxyphenyl)methyl-methylamino]propan-2-yloxy]-3-(4-fluoro-2-methylphenyl)-5-formylphenyl]methyl]-N-[(Z)-2-(dimethylamino)ethenyl]methanimidamide.

What is the SMILES notation for N-[[4-[1-[(3,5-dimethoxyphenyl)methyl-methylamino]propan-2-yloxy]-3-(4-fluoro-2-methylphenyl)-5-formylphenyl]methyl]-N-[(Z)-2-(dimethylamino)ethenyl]methanimidamide?

The canonical SMILES for N-[[4-[1-[(3,5-dimethoxyphenyl)methyl-methylamino]propan-2-yloxy]-3-(4-fluoro-2-methylphenyl)-5-formylphenyl]methyl]-N-[(Z)-2-(dimethylamino)ethenyl]methanimidamide is [H]/N=C/N(/C=C\N(C)C)Cc1cc(C=O)c(OC(C)CN(C)Cc2cc(OC)cc(OC)c2)c(-c2ccc(F)cc2C)c1.

What is the InChIKey of N-[[4-[1-[(3,5-dimethoxyphenyl)methyl-methylamino]propan-2-yloxy]-3-(4-fluoro-2-methylphenyl)-5-formylphenyl]methyl]-N-[(Z)-2-(dimethylamino)ethenyl]methanimidamide?

The InChIKey is JONMFAPMFHCFDQ-ZZOYZUHLSA-N. The full InChI is InChI=1S/C33H41FN4O4/c1-23-12-28(34)8-9-31(23)32-16-25(20-38(22-35)11-10-36(3)4)13-27(21-39)33(32)42-24(2)18-37(5)19-26-14-29(40-6)17-30(15-26)41-7/h8-17,21-22,24,35H,18-20H2,1-7H3/b11-10-,35-22+.

What are the key properties of N-[[4-[1-[(3,5-dimethoxyphenyl)methyl-methylamino]propan-2-yloxy]-3-(4-fluoro-2-methylphenyl)-5-formylphenyl]methyl]-N-[(Z)-2-(dimethylamino)ethenyl]methanimidamide?

N-[[4-[1-[(3,5-dimethoxyphenyl)methyl-methylamino]propan-2-yloxy]-3-(4-fluoro-2-methylphenyl)-5-formylphenyl]methyl]-N-[(Z)-2-(dimethylamino)ethenyl]methanimidamide has a molecular weight of 576.71 g/mol, XLogP of 5.97, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[1-[(3,5-dimethoxyphenyl)methyl-methylamino]propan-2-yloxy]-3-(4-fluoro-2-methylphenyl)-5-formylphenyl]methyl]-N-[(Z)-2-(dimethylamino)ethenyl]methanimidamide is sourced from PubChem (CID 155736309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).