[4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate

C30H36N4O5 — CID 90467323

About [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate

[4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate (PubChem CID 90467323) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate.

Molecular Properties

• Compound Name: [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate
• PubChem CID: 90467323
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate
• SMILES: COc1cc(OC(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1-c1cccc(C(N)=O)c1
• InChI: InChI=1S/C30H36N4O5/c1-37-27-11-4-3-10-26(27)34-18-16-33(17-19-34)15-6-5-14-32-30(36)39-24-12-13-25(28(21-24)38-2)22-8-7-9-23(20-22)29(31)35/h3-4,7-13,20-21H,5-6,14-19H2,1-2H3,(H2,31,35)(H,32,36)
• InChIKey: LDYKPEZBHFCCGD-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 106.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
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 [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate?

The IUPAC name of [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate (CID 90467323) is [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate.

What is the SMILES notation for [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate?

The canonical SMILES for [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate is COc1cc(OC(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1-c1cccc(C(N)=O)c1.

What is the InChIKey of [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate?

The InChIKey is LDYKPEZBHFCCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-37-27-11-4-3-10-26(27)34-18-16-33(17-19-34)15-6-5-14-32-30(36)39-24-12-13-25(28(21-24)38-2)22-8-7-9-23(20-22)29(31)35/h3-4,7-13,20-21H,5-6,14-19H2,1-2H3,(H2,31,35)(H,32,36).

What are the key properties of [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate?

[4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate has a molecular weight of 532.64 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate is sourced from PubChem (CID 90467323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).