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

C29H32Cl2N4O4 — CID 90467587

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

[4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate (PubChem CID 90467587) has the molecular formula C29H32Cl2N4O4 and a molecular weight of 571.51 g/mol. Its IUPAC name is [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate.

Molecular Properties

• Compound Name: [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
• PubChem CID: 90467587
• Molecular Formula: C29H32Cl2N4O4
• Molecular Weight: 571.51 g/mol
• Exact Mass: 570.18
• IUPAC Name: [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
• SMILES: COc1cc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1-c1cccc(C(N)=O)c1
• InChI: InChI=1S/C29H32Cl2N4O4/c1-38-26-19-22(10-11-23(26)20-6-4-7-21(18-20)28(32)36)39-29(37)33-12-2-3-13-34-14-16-35(17-15-34)25-9-5-8-24(30)27(25)31/h4-11,18-19H,2-3,12-17H2,1H3,(H2,32,36)(H,33,37)
• InChIKey: XCVFQMNYKCFHPH-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 97.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?

The IUPAC name of [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate (CID 90467587) is [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate.

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

The canonical SMILES for [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate is COc1cc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1-c1cccc(C(N)=O)c1.

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

The InChIKey is XCVFQMNYKCFHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O4/c1-38-26-19-22(10-11-23(26)20-6-4-7-21(18-20)28(32)36)39-29(37)33-12-2-3-13-34-14-16-35(17-15-34)25-9-5-8-24(30)27(25)31/h4-11,18-19H,2-3,12-17H2,1H3,(H2,32,36)(H,33,37).

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

[4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate has a molecular weight of 571.51 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate is sourced from PubChem (CID 90467587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).