[2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate

C23H26Cl2N6O5 — CID 70203017

About [2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate

[2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate (PubChem CID 70203017) has the molecular formula C23H26Cl2N6O5 and a molecular weight of 537.40 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: [2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate
• PubChem CID: 70203017
• Molecular Formula: C23H26Cl2N6O5
• Molecular Weight: 537.40 g/mol
• Exact Mass: 536.13
• IUPAC Name: [2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate
• SMILES: CN(C)C(=O)COC(=O)C(Cc1cc(Cl)cc(Cl)c1)NC(=O)CNC(=O)c1cccc(/N=C/NN)c1
• InChI: InChI=1S/C23H26Cl2N6O5/c1-31(2)21(33)12-36-23(35)19(8-14-6-16(24)10-17(25)7-14)30-20(32)11-27-22(34)15-4-3-5-18(9-15)28-13-29-26/h3-7,9-10,13,19H,8,11-12,26H2,1-2H3,(H,27,34)(H,28,29)(H,30,32)
• InChIKey: JYTYBXRCSZFVGP-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 155.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.40
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate?

The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate (CID 70203017) is [2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate is CN(C)C(=O)COC(=O)C(Cc1cc(Cl)cc(Cl)c1)NC(=O)CNC(=O)c1cccc(/N=C/NN)c1.

What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate?

The InChIKey is JYTYBXRCSZFVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N6O5/c1-31(2)21(33)12-36-23(35)19(8-14-6-16(24)10-17(25)7-14)30-20(32)11-27-22(34)15-4-3-5-18(9-15)28-13-29-26/h3-7,9-10,13,19H,8,11-12,26H2,1-2H3,(H,27,34)(H,28,29)(H,30,32).

What are the key properties of [2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate?

[2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate has a molecular weight of 537.40 g/mol, XLogP of 1.21, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 70203017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).