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

C27H28Cl2N4O3 — CID 85469680

IUPAC[3-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate
SMILESNC(=O)c1cccc(-c2cccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1
InChIInChI=1S/C27H28Cl2N4O3/c28-23-9-3-10-24(25(23)29)33-15-13-32(14-16-33)12-4-11-31-27(35)36-22-8-2-6-20(18-22)19-5-1-7-21(17-19)26(30)34/h1-3,5-10,17-18H,4,11-16H2,(H2,30,34)(H,31,35)
InChIKeyCDXLFYUUESQKHV-UHFFFAOYSA-N
MW527.45 g/mol
LogP5.06
Rot. Bonds8

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

[3-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate (PubChem CID 85469680) has the molecular formula C27H28Cl2N4O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is [3-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Name[3-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate
PubChem CID85469680
Molecular FormulaC27H28Cl2N4O3
Molecular Weight527.45 g/mol
Exact Mass526.15
IUPAC Name[3-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate
SMILESNC(=O)c1cccc(-c2cccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1
InChIInChI=1S/C27H28Cl2N4O3/c28-23-9-3-10-24(25(23)29)33-15-13-32(14-16-33)12-4-11-31-27(35)36-22-8-2-6-20(18-22)19-5-1-7-21(17-19)26(30)34/h1-3,5-10,17-18H,4,11-16H2,(H2,30,34)(H,31,35)
InChIKeyCDXLFYUUESQKHV-UHFFFAOYSA-N
XLogP5.06
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.45
LogP ≤ 55.06
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-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate?
The IUPAC name of [3-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate (CID 85469680) is [3-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for [3-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate?
The canonical SMILES for [3-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate is NC(=O)c1cccc(-c2cccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1.
What is the InChIKey of [3-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate?
The InChIKey is CDXLFYUUESQKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O3/c28-23-9-3-10-24(25(23)29)33-15-13-32(14-16-33)12-4-11-31-27(35)36-22-8-2-6-20(18-22)19-5-1-7-21(17-19)26(30)34/h1-3,5-10,17-18H,4,11-16H2,(H2,30,34)(H,31,35).
What are the key properties of [3-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate?
[3-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate has a molecular weight of 527.45 g/mol, XLogP of 5.06, 8 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-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 85469680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).