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

C28H30Cl2N4O3 — CID 85469681

IUPAC[4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
SMILESNC(=O)c1ccc(-c2ccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)cc1
InChIInChI=1S/C28H30Cl2N4O3/c29-24-4-3-5-25(26(24)30)34-18-16-33(17-19-34)15-2-1-14-32-28(36)37-23-12-10-21(11-13-23)20-6-8-22(9-7-20)27(31)35/h3-13H,1-2,14-19H2,(H2,31,35)(H,32,36)
InChIKeyLCZSMZNMZPBQFC-UHFFFAOYSA-N
MW541.48 g/mol
LogP5.45
Rot. Bonds9

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

[4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate (PubChem CID 85469681) has the molecular formula C28H30Cl2N4O3 and a molecular weight of 541.48 g/mol. Its IUPAC name is [4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate.

Molecular Properties

Compound Name[4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
PubChem CID85469681
Molecular FormulaC28H30Cl2N4O3
Molecular Weight541.48 g/mol
Exact Mass540.17
IUPAC Name[4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
SMILESNC(=O)c1ccc(-c2ccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)cc1
InChIInChI=1S/C28H30Cl2N4O3/c29-24-4-3-5-25(26(24)30)34-18-16-33(17-19-34)15-2-1-14-32-28(36)37-23-12-10-21(11-13-23)20-6-8-22(9-7-20)27(31)35/h3-13H,1-2,14-19H2,(H2,31,35)(H,32,36)
InChIKeyLCZSMZNMZPBQFC-UHFFFAOYSA-N
XLogP5.45
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?
The IUPAC name of [4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate (CID 85469681) is [4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate.
What is the SMILES notation for [4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?
The canonical SMILES for [4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate is NC(=O)c1ccc(-c2ccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)cc1.
What is the InChIKey of [4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?
The InChIKey is LCZSMZNMZPBQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O3/c29-24-4-3-5-25(26(24)30)34-18-16-33(17-19-34)15-2-1-14-32-28(36)37-23-12-10-21(11-13-23)20-6-8-22(9-7-20)27(31)35/h3-13H,1-2,14-19H2,(H2,31,35)(H,32,36).
What are the key properties of [4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?
[4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate has a molecular weight of 541.48 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate is sourced from PubChem (CID 85469681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).