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

C27H28Cl2N4O3 — CID 90466573

IUPAC[4-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate
SMILESNC(=O)c1cccc(-c2ccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)c1
InChIInChI=1S/C27H28Cl2N4O3/c28-23-6-2-7-24(25(23)29)33-16-14-32(15-17-33)13-3-12-31-27(35)36-22-10-8-19(9-11-22)20-4-1-5-21(18-20)26(30)34/h1-2,4-11,18H,3,12-17H2,(H2,30,34)(H,31,35)
InChIKeyQIVWZHLPLMDRRN-UHFFFAOYSA-N
MW527.45 g/mol
LogP5.06
Rot. Bonds8

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

[4-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate (PubChem CID 90466573) has the molecular formula C27H28Cl2N4O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is [4-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Name[4-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate
PubChem CID90466573
Molecular FormulaC27H28Cl2N4O3
Molecular Weight527.45 g/mol
Exact Mass526.15
IUPAC Name[4-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate
SMILESNC(=O)c1cccc(-c2ccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)c1
InChIInChI=1S/C27H28Cl2N4O3/c28-23-6-2-7-24(25(23)29)33-16-14-32(15-17-33)13-3-12-31-27(35)36-22-10-8-19(9-11-22)20-4-1-5-21(18-20)26(30)34/h1-2,4-11,18H,3,12-17H2,(H2,30,34)(H,31,35)
InChIKeyQIVWZHLPLMDRRN-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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Related Compounds

[3-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate
CID 85469680
[3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
CID 85470564
[4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
CID 90466574
[4-(3-carbamoylphenyl)-3-fluorophenyl] N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]carbamate
CID 90467020
[4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
CID 90467021
N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-butyl}-3-methoxy-benzamide
CID 10950176
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-1-methoxy-2-naphthamide
CID 10961938
N-{2-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-ethyl}-3-methoxy-benzamide
CID 11729231
N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-2-methoxy-benzamide
CID 11774865
[4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
CID 85469681
(4-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride
CID 137652174
[3-(3-carbamoylphenyl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate
CID 90466571

Frequently Asked Questions

What is the IUPAC name of [4-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate?
The IUPAC name of [4-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate (CID 90466573) is [4-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for [4-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate?
The canonical SMILES for [4-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate is NC(=O)c1cccc(-c2ccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)c1.
What is the InChIKey of [4-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate?
The InChIKey is QIVWZHLPLMDRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O3/c28-23-6-2-7-24(25(23)29)33-16-14-32(15-17-33)13-3-12-31-27(35)36-22-10-8-19(9-11-22)20-4-1-5-21(18-20)26(30)34/h1-2,4-11,18H,3,12-17H2,(H2,30,34)(H,31,35).
What are the key properties of [4-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate?
[4-(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 [4-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 90466573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).