N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide

C21H26ClN3O2 — CID 112977176

IUPACN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
SMILESCc1cc(OCCNC(=O)N2CCN(c3ccccc3)CC2)cc(C)c1Cl
InChIInChI=1S/C21H26ClN3O2/c1-16-14-19(15-17(2)20(16)22)27-13-8-23-21(26)25-11-9-24(10-12-25)18-6-4-3-5-7-18/h3-7,14-15H,8-13H2,1-2H3,(H,23,26)
InChIKeyXQKWDDPSQKLFKJ-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.87
Rot. Bonds5

About N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide

N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide (PubChem CID 112977176) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
PubChem CID112977176
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC NameN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
SMILESCc1cc(OCCNC(=O)N2CCN(c3ccccc3)CC2)cc(C)c1Cl
InChIInChI=1S/C21H26ClN3O2/c1-16-14-19(15-17(2)20(16)22)27-13-8-23-21(26)25-11-9-24(10-12-25)18-6-4-3-5-7-18/h3-7,14-15H,8-13H2,1-2H3,(H,23,26)
InChIKeyXQKWDDPSQKLFKJ-UHFFFAOYSA-N
XLogP3.87
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112976841
N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112973642
N-(3-methoxypropyl)-4-phenylpiperazine-1-carboxamide
CID 47128071
4-phenyl-N-(2-quinolin-6-yloxyethyl)piperazine-1-carboxamide
CID 112975814
4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112973655
4-(4-fluorophenyl)-N-[2-(3-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 112969930
4-phenyl-N-propylpiperazine-1-carboxamide
CID 4597533
N-[2-(2,4-difluorophenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112976157
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-phenylpropanamide
CID 113103062
4-(2-hydroxyphenyl)-N-[2-(3-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 38151158
N-[2-(3,4-dimethylphenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 112974123
4-(3-chlorophenyl)-N-[2-(2-fluorophenoxy)ethyl]piperazine-1-carboxamide
CID 27535774

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide (CID 112977176) is N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide is Cc1cc(OCCNC(=O)N2CCN(c3ccccc3)CC2)cc(C)c1Cl.
What is the InChIKey of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide?
The InChIKey is XQKWDDPSQKLFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-16-14-19(15-17(2)20(16)22)27-13-8-23-21(26)25-11-9-24(10-12-25)18-6-4-3-5-7-18/h3-7,14-15H,8-13H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide?
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 387.91 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 112977176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).