2-(3,4-dimethoxyphenyl)-N-[N'-[(3R,4R)-3,8-dimethyl-5-oxononan-4-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid

C24H36F3N3O6 — CID 159922179

About 2-(3,4-dimethoxyphenyl)-N-[N'-[(3R,4R)-3,8-dimethyl-5-oxononan-4-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid

2-(3,4-dimethoxyphenyl)-N-[N'-[(3R,4R)-3,8-dimethyl-5-oxononan-4-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 159922179) has the molecular formula C24H36F3N3O6 and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[N'-[(3R,4R)-3,8-dimethyl-5-oxononan-4-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[N'-[(3R,4R)-3,8-dimethyl-5-oxononan-4-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 159922179
• Molecular Formula: C24H36F3N3O6
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.26
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[N'-[(3R,4R)-3,8-dimethyl-5-oxononan-4-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: CC[C@@H](C)[C@@H](/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)CCC(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H35N3O4.C2HF3O2/c1-7-15(4)21(17(26)10-8-14(2)3)25-22(23)24-20(27)13-16-9-11-18(28-5)19(12-16)29-6;3-2(4,5)1(6)7/h9,11-12,14-15,21H,7-8,10,13H2,1-6H3,(H3,23,24,25,27);(H,6,7)/t15-,21-;/m1./s1
• InChIKey: AUAWIJATRQQNHH-CQWFHMBZSA-N
• XLogP: 3.73
• TPSA: 140.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[N'-[(3R,4R)-3,8-dimethyl-5-oxononan-4-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[N'-[(3R,4R)-3,8-dimethyl-5-oxononan-4-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid (CID 159922179) is 2-(3,4-dimethoxyphenyl)-N-[N'-[(3R,4R)-3,8-dimethyl-5-oxononan-4-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[N'-[(3R,4R)-3,8-dimethyl-5-oxononan-4-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[N'-[(3R,4R)-3,8-dimethyl-5-oxononan-4-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid is CC[C@@H](C)[C@@H](/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)CCC(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[N'-[(3R,4R)-3,8-dimethyl-5-oxononan-4-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is AUAWIJATRQQNHH-CQWFHMBZSA-N. The full InChI is InChI=1S/C22H35N3O4.C2HF3O2/c1-7-15(4)21(17(26)10-8-14(2)3)25-22(23)24-20(27)13-16-9-11-18(28-5)19(12-16)29-6;3-2(4,5)1(6)7/h9,11-12,14-15,21H,7-8,10,13H2,1-6H3,(H3,23,24,25,27);(H,6,7)/t15-,21-;/m1./s1.

What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[N'-[(3R,4R)-3,8-dimethyl-5-oxononan-4-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid?

2-(3,4-dimethoxyphenyl)-N-[N'-[(3R,4R)-3,8-dimethyl-5-oxononan-4-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 519.56 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[N'-[(3R,4R)-3,8-dimethyl-5-oxononan-4-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159922179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).