2-nitro-N-(2-phenoxyethyl)-5-piperazin-1-ylaniline

C18H22N4O3 — CID 627240

IUPAC2-nitro-N-(2-phenoxyethyl)-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCOc1ccccc1
InChIInChI=1S/C18H22N4O3/c23-22(24)18-7-6-15(21-11-8-19-9-12-21)14-17(18)20-10-13-25-16-4-2-1-3-5-16/h1-7,14,19-20H,8-13H2
InChIKeyCMOZNIKQPGDONT-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.50
Rot. Bonds7

About 2-nitro-N-(2-phenoxyethyl)-5-piperazin-1-ylaniline

2-nitro-N-(2-phenoxyethyl)-5-piperazin-1-ylaniline (PubChem CID 627240) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-nitro-N-(2-phenoxyethyl)-5-piperazin-1-ylaniline.

Molecular Properties

Compound Name2-nitro-N-(2-phenoxyethyl)-5-piperazin-1-ylaniline
PubChem CID627240
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-nitro-N-(2-phenoxyethyl)-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCOc1ccccc1
InChIInChI=1S/C18H22N4O3/c23-22(24)18-7-6-15(21-11-8-19-9-12-21)14-17(18)20-10-13-25-16-4-2-1-3-5-16/h1-7,14,19-20H,8-13H2
InChIKeyCMOZNIKQPGDONT-UHFFFAOYSA-N
XLogP2.50
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
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

Mls000756325
CID 294848
N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 2894562
2-Nitro-N-(2-phenoxyethyl)benzenamine
CID 2920970
N-[2-(2-methylphenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 3142696
N-(2-(2-methoxyphenoxy)ethyl)-5-(4-methylpiperazin-1-yl)-2-nitrobenzenamine
CID 11632439
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 2946222
N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline
CID 2848518
N-(2-(4-tert-butylphenoxy)ethyl)-5-(4-methylpiperazin-1-yl)-2-nitrobenzenamine
CID 2854567
N-[2-(4-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2855326
N-[2-(3-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2855357
1-(4-Nitro-3-{[2-(2-methylphenoxy)ethyl]amino}phenyl)-4-methylpiperazine
CID 3643745
(2-Aminophenyl)(2-phenoxyethyl)amine
CID 2295787

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(2-phenoxyethyl)-5-piperazin-1-ylaniline?
The IUPAC name of 2-nitro-N-(2-phenoxyethyl)-5-piperazin-1-ylaniline (CID 627240) is 2-nitro-N-(2-phenoxyethyl)-5-piperazin-1-ylaniline.
What is the SMILES notation for 2-nitro-N-(2-phenoxyethyl)-5-piperazin-1-ylaniline?
The canonical SMILES for 2-nitro-N-(2-phenoxyethyl)-5-piperazin-1-ylaniline is O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCOc1ccccc1.
What is the InChIKey of 2-nitro-N-(2-phenoxyethyl)-5-piperazin-1-ylaniline?
The InChIKey is CMOZNIKQPGDONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-22(24)18-7-6-15(21-11-8-19-9-12-21)14-17(18)20-10-13-25-16-4-2-1-3-5-16/h1-7,14,19-20H,8-13H2.
What are the key properties of 2-nitro-N-(2-phenoxyethyl)-5-piperazin-1-ylaniline?
2-nitro-N-(2-phenoxyethyl)-5-piperazin-1-ylaniline has a molecular weight of 342.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(2-phenoxyethyl)-5-piperazin-1-ylaniline is sourced from PubChem (CID 627240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).