4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide

C21H26ClN3O2 — CID 112976510

IUPAC4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide
SMILESCc1cc(Cl)ccc1OCCNC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-17-15-19(22)7-8-20(17)27-14-9-23-21(26)25-12-10-24(11-13-25)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3,(H,23,26)
InChIKeyZFUIMAUAYAOXSJ-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.55
Rot. Bonds6

About 4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide

4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide (PubChem CID 112976510) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide
PubChem CID112976510
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide
SMILESCc1cc(Cl)ccc1OCCNC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-17-15-19(22)7-8-20(17)27-14-9-23-21(26)25-12-10-24(11-13-25)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3,(H,23,26)
InChIKeyZFUIMAUAYAOXSJ-UHFFFAOYSA-N
XLogP3.55
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.55
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

4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide
CID 55931486
4-benzyl-N-(3-phenoxypropyl)piperazine-1-carboxamide
CID 108883110
4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112973655
N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112973642
4-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-1-carboxamide
CID 112973670
N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpiperazine-1-carboxamide
CID 112973614
N-[3-(4-chloro-2-methylphenoxy)propyl]-3-hydroxypiperidine-1-carboxamide
CID 110904200
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 1351068
N-[2-(2,4-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112973603
4-[(4-methylphenyl)methyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113107023
[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323630
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 112976538

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide (CID 112976510) is 4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide is Cc1cc(Cl)ccc1OCCNC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide?
The InChIKey is ZFUIMAUAYAOXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-17-15-19(22)7-8-20(17)27-14-9-23-21(26)25-12-10-24(11-13-25)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3,(H,23,26).
What are the key properties of 4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide?
4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide has a molecular weight of 387.91 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 112976510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).