tert-butyl 4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carboxylate;N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-(methylamino)butanamide

C32H51Cl2N7O4 — CID 177062300

About tert-butyl 4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carboxylate;N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-(methylamino)butanamide

tert-butyl 4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carboxylate;N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-(methylamino)butanamide (PubChem CID 177062300) has the molecular formula C32H51Cl2N7O4 and a molecular weight of 668.71 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carboxylate;N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-(methylamino)butanamide.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carboxylate;N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-(methylamino)butanamide
• PubChem CID: 177062300
• Molecular Formula: C32H51Cl2N7O4
• Molecular Weight: 668.71 g/mol
• Exact Mass: 667.34
• IUPAC Name: tert-butyl 4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carboxylate;N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-(methylamino)butanamide
• SMILES: CC(C)(C)OC(=O)N1CCC(CN2CCN(CC=O)CC2)CC1.CNCCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1C
• InChI: InChI=1S/C17H31N3O3.C15H20Cl2N4O/c1-17(2,3)23-16(22)20-6-4-15(5-7-20)14-19-10-8-18(9-11-19)12-13-21;1-10-9-21(11-5-6-12(16)13(17)8-11)20-15(10)19-14(22)4-3-7-18-2/h13,15H,4-12,14H2,1-3H3;5-6,8,10,18H,3-4,7,9H2,1-2H3,(H,19,20,22)
• InChIKey: NUZVTDNESOJMFK-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 109.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.71
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carboxylate;N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-(methylamino)butanamide?

The IUPAC name of tert-butyl 4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carboxylate;N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-(methylamino)butanamide (CID 177062300) is tert-butyl 4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carboxylate;N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-(methylamino)butanamide.

What is the SMILES notation for tert-butyl 4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carboxylate;N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-(methylamino)butanamide?

The canonical SMILES for tert-butyl 4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carboxylate;N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-(methylamino)butanamide is CC(C)(C)OC(=O)N1CCC(CN2CCN(CC=O)CC2)CC1.CNCCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1C.

What is the InChIKey of tert-butyl 4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carboxylate;N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-(methylamino)butanamide?

The InChIKey is NUZVTDNESOJMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3.C15H20Cl2N4O/c1-17(2,3)23-16(22)20-6-4-15(5-7-20)14-19-10-8-18(9-11-19)12-13-21;1-10-9-21(11-5-6-12(16)13(17)8-11)20-15(10)19-14(22)4-3-7-18-2/h13,15H,4-12,14H2,1-3H3;5-6,8,10,18H,3-4,7,9H2,1-2H3,(H,19,20,22).

What are the key properties of tert-butyl 4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carboxylate;N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-(methylamino)butanamide?

tert-butyl 4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carboxylate;N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-(methylamino)butanamide has a molecular weight of 668.71 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carboxylate;N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-(methylamino)butanamide is sourced from PubChem (CID 177062300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).