[1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C38H50N6O4 — CID 66671480

About [1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66671480) has the molecular formula C38H50N6O4 and a molecular weight of 654.86 g/mol. Its IUPAC name is [1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66671480
• Molecular Formula: C38H50N6O4
• Molecular Weight: 654.86 g/mol
• Exact Mass: 654.39
• IUPAC Name: [1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc(C(=O)N2CCNCC2)cc1
• InChI: InChI=1S/C38H50N6O4/c1-42(36(45)14-6-3-9-21-40-32-17-15-31(16-18-32)37(46)44-26-22-39-23-27-44)28-29-43-24-19-33(20-25-43)48-38(47)41-35-13-8-7-12-34(35)30-10-4-2-5-11-30/h2,4-5,7-8,10-13,15-18,33,39-40H,3,6,9,14,19-29H2,1H3,(H,41,47)
• InChIKey: DDEKPNMQHPHNMM-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.86
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66671480) is [1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc(C(=O)N2CCNCC2)cc1.

What is the InChIKey of [1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is DDEKPNMQHPHNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N6O4/c1-42(36(45)14-6-3-9-21-40-32-17-15-31(16-18-32)37(46)44-26-22-39-23-27-44)28-29-43-24-19-33(20-25-43)48-38(47)41-35-13-8-7-12-34(35)30-10-4-2-5-11-30/h2,4-5,7-8,10-13,15-18,33,39-40H,3,6,9,14,19-29H2,1H3,(H,41,47).

What are the key properties of [1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 654.86 g/mol, XLogP of 5.54, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66671480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).