N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide

C₂₄H₃₃ClN₄O₂ — CID 118541414

About N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide

N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide (PubChem CID 118541414) has the molecular formula C₂₄H₃₃ClN₄O₂ and a molecular weight of 445.01 g/mol. Its IUPAC name is N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide.

Molecular Properties

• Compound Name: N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide
• PubChem CID: 118541414
• Molecular Formula: C₂₄H₃₃ClN₄O₂
• Molecular Weight: 445.01 g/mol
• Exact Mass: 444.23
• IUPAC Name: N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide
• SMILES: Cc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(Cl)cc1NC(=O)CCCC#N
• InChI: InChI=1S/C24H33ClN4O2/c1-17-15-28(11-12-29(17)24(31)19-7-3-4-8-19)16-20-13-21(25)14-22(18(20)2)27-23(30)9-5-6-10-26/h13-14,17,19H,3-9,11-12,15-16H2,1-2H3,(H,27,30)
• InChIKey: NGKHAJANRHPUJR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.01
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide?

The IUPAC name of N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide (CID 118541414) is N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide.

What is the SMILES notation for N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide?

The canonical SMILES for N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide is Cc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(Cl)cc1NC(=O)CCCC#N.

What is the InChIKey of N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide?

The InChIKey is NGKHAJANRHPUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O2/c1-17-15-28(11-12-29(17)24(31)19-7-3-4-8-19)16-20-13-21(25)14-22(18(20)2)27-23(30)9-5-6-10-26/h13-14,17,19H,3-9,11-12,15-16H2,1-2H3,(H,27,30).

What are the key properties of N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide?

N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide has a molecular weight of 445.01 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide is sourced from PubChem (CID 118541414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118541414 — identifiers, structure, computed properties (public domain)

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