N-[1-[2-[2-(diaminomethylidene)hydrazinyl]-2-oxoethyl]piperidin-4-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide

C24H30Cl2N6O4 — CID 23396244

About N-[1-[2-[2-(diaminomethylidene)hydrazinyl]-2-oxoethyl]piperidin-4-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide

N-[1-[2-[2-(diaminomethylidene)hydrazinyl]-2-oxoethyl]piperidin-4-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide (PubChem CID 23396244) has the molecular formula C24H30Cl2N6O4 and a molecular weight of 537.45 g/mol. Its IUPAC name is N-[1-[2-[2-(diaminomethylidene)hydrazinyl]-2-oxoethyl]piperidin-4-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[2-(diaminomethylidene)hydrazinyl]-2-oxoethyl]piperidin-4-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
• PubChem CID: 23396244
• Molecular Formula: C24H30Cl2N6O4
• Molecular Weight: 537.45 g/mol
• Exact Mass: 536.17
• IUPAC Name: N-[1-[2-[2-(diaminomethylidene)hydrazinyl]-2-oxoethyl]piperidin-4-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NC2CCN(CC(=O)NN=C(N)N)CC2)cc1OCCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H30Cl2N6O4/c1-35-20-5-3-16(12-21(20)36-11-8-15-2-4-17(25)13-19(15)26)23(34)29-18-6-9-32(10-7-18)14-22(33)30-31-24(27)28/h2-5,12-13,18H,6-11,14H2,1H3,(H,29,34)(H,30,33)(H4,27,28,31)
• InChIKey: QKJJVIMSOIHBBC-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 144.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[1-[2-[2-(diaminomethylidene)hydrazinyl]-2-oxoethyl]piperidin-4-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?

The IUPAC name of N-[1-[2-[2-(diaminomethylidene)hydrazinyl]-2-oxoethyl]piperidin-4-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide (CID 23396244) is N-[1-[2-[2-(diaminomethylidene)hydrazinyl]-2-oxoethyl]piperidin-4-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide.

What is the SMILES notation for N-[1-[2-[2-(diaminomethylidene)hydrazinyl]-2-oxoethyl]piperidin-4-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?

The canonical SMILES for N-[1-[2-[2-(diaminomethylidene)hydrazinyl]-2-oxoethyl]piperidin-4-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide is COc1ccc(C(=O)NC2CCN(CC(=O)NN=C(N)N)CC2)cc1OCCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[1-[2-[2-(diaminomethylidene)hydrazinyl]-2-oxoethyl]piperidin-4-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?

The InChIKey is QKJJVIMSOIHBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N6O4/c1-35-20-5-3-16(12-21(20)36-11-8-15-2-4-17(25)13-19(15)26)23(34)29-18-6-9-32(10-7-18)14-22(33)30-31-24(27)28/h2-5,12-13,18H,6-11,14H2,1H3,(H,29,34)(H,30,33)(H4,27,28,31).

What are the key properties of N-[1-[2-[2-(diaminomethylidene)hydrazinyl]-2-oxoethyl]piperidin-4-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?

N-[1-[2-[2-(diaminomethylidene)hydrazinyl]-2-oxoethyl]piperidin-4-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide has a molecular weight of 537.45 g/mol, XLogP of 2.12, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[2-(diaminomethylidene)hydrazinyl]-2-oxoethyl]piperidin-4-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide is sourced from PubChem (CID 23396244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).