N-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide

C21H26ClN3O2 — CID 27532771

IUPACN-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(N2CCN(C(=O)NCCOc3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C21H26ClN3O2/c1-16-4-3-5-20(17(16)2)24-11-13-25(14-12-24)21(26)23-10-15-27-19-8-6-18(22)7-9-19/h3-9H,10-15H2,1-2H3,(H,23,26)
InChIKeyHINNNEBIPRAOHC-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.87
Rot. Bonds5

About N-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide

N-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide (PubChem CID 27532771) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
PubChem CID27532771
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(N2CCN(C(=O)NCCOc3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C21H26ClN3O2/c1-16-4-3-5-20(17(16)2)24-11-13-25(14-12-24)21(26)23-10-15-27-19-8-6-18(22)7-9-19/h3-9H,10-15H2,1-2H3,(H,23,26)
InChIKeyHINNNEBIPRAOHC-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-(3,4-dimethylphenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 112974123
N-[2-(4-chlorophenyl)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108891987
4-(2,3-dimethylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 108988126
4-(2,3-dimethylphenyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide;hydrochloride
CID 108893074
ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]piperazine-1-carboxylate
CID 112970922
4-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carboxamide
CID 113110274
N-[2-(2-chlorophenyl)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 108900383
4-(2,3-dimethylphenyl)-N-[(4-propylphenoxy)methyl]piperazine-1-carboxamide;hydrochloride
CID 108879621
N-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide
CID 112970900
N-(cyclopropylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 25349553
N-(cyclopentylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 108902650
4-(2-methoxyphenyl)-N-(2-phenoxyethyl)piperazine-1-carboxamide
CID 108887102

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide (CID 27532771) is N-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide is Cc1cccc(N2CCN(C(=O)NCCOc3ccc(Cl)cc3)CC2)c1C.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide?
The InChIKey is HINNNEBIPRAOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-16-4-3-5-20(17(16)2)24-11-13-25(14-12-24)21(26)23-10-15-27-19-8-6-18(22)7-9-19/h3-9H,10-15H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide?
N-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-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-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 27532771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).