1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine

C22H29N3O4 — CID 2976731

IUPAC1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine
SMILESCc1ccc([N+](=O)[O-])c(OCCOCCN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O4/c1-19-7-8-21(25(26)27)22(17-19)29-16-15-28-14-13-23-9-11-24(12-10-23)18-20-5-3-2-4-6-20/h2-8,17H,9-16,18H2,1H3
InChIKeySEGCPSUMMSJLGJ-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.12
Rot. Bonds10

About 1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine

1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine (PubChem CID 2976731) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine
PubChem CID2976731
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine
SMILESCc1ccc([N+](=O)[O-])c(OCCOCCN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O4/c1-19-7-8-21(25(26)27)22(17-19)29-16-15-28-14-13-23-9-11-24(12-10-23)18-20-5-3-2-4-6-20/h2-8,17H,9-16,18H2,1H3
InChIKeySEGCPSUMMSJLGJ-UHFFFAOYSA-N
XLogP3.12
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-[2-(5-methyl-2-nitrophenoxy)ethyl]piperidine;hydrochloride
CID 2995300
1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid
CID 2924395
1-benzyl-4-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]piperazine
CID 2977898
1-[2-[2-(2-benzyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;hydrochloride
CID 2996315
1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine
CID 82891988
1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 44828232
1-benzyl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid
CID 44828390
1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
CID 162385737
1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine
CID 174719912
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine
CID 126838500
2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine?
The IUPAC name of 1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine (CID 2976731) is 1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine?
The canonical SMILES for 1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine is Cc1ccc([N+](=O)[O-])c(OCCOCCN2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine?
The InChIKey is SEGCPSUMMSJLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-19-7-8-21(25(26)27)22(17-19)29-16-15-28-14-13-23-9-11-24(12-10-23)18-20-5-3-2-4-6-20/h2-8,17H,9-16,18H2,1H3.
What are the key properties of 1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine?
1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine has a molecular weight of 399.49 g/mol, XLogP of 3.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine is sourced from PubChem (CID 2976731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).