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

C28H30Cl2N4O3 — CID 85470564

IUPAC[3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
SMILESNC(=O)c1cccc(-c2cccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1
InChIInChI=1S/C28H30Cl2N4O3/c29-24-10-5-11-25(26(24)30)34-16-14-33(15-17-34)13-2-1-12-32-28(36)37-23-9-4-7-21(19-23)20-6-3-8-22(18-20)27(31)35/h3-11,18-19H,1-2,12-17H2,(H2,31,35)(H,32,36)
InChIKeyLHQYJFMEVSYGBX-UHFFFAOYSA-N
MW541.48 g/mol
LogP5.45
Rot. Bonds9

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

[3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate (PubChem CID 85470564) has the molecular formula C28H30Cl2N4O3 and a molecular weight of 541.48 g/mol. Its IUPAC name is [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate.

Molecular Properties

Compound Name[3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
PubChem CID85470564
Molecular FormulaC28H30Cl2N4O3
Molecular Weight541.48 g/mol
Exact Mass540.17
IUPAC Name[3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
SMILESNC(=O)c1cccc(-c2cccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1
InChIInChI=1S/C28H30Cl2N4O3/c29-24-10-5-11-25(26(24)30)34-16-14-33(15-17-34)13-2-1-12-32-28(36)37-23-9-4-7-21(19-23)20-6-3-8-22(18-20)27(31)35/h3-11,18-19H,1-2,12-17H2,(H2,31,35)(H,32,36)
InChIKeyLHQYJFMEVSYGBX-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 [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?
The IUPAC name of [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate (CID 85470564) is [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate.
What is the SMILES notation for [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?
The canonical SMILES for [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate is NC(=O)c1cccc(-c2cccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1.
What is the InChIKey of [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?
The InChIKey is LHQYJFMEVSYGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O3/c29-24-10-5-11-25(26(24)30)34-16-14-33(15-17-34)13-2-1-12-32-28(36)37-23-9-4-7-21(19-23)20-6-3-8-22(18-20)27(31)35/h3-11,18-19H,1-2,12-17H2,(H2,31,35)(H,32,36).
What are the key properties of [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?
[3-(3-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 [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate is sourced from PubChem (CID 85470564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).