N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline

C18H21ClN4O3 — CID 2894562

IUPACN-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O3/c19-14-1-4-16(5-2-14)26-12-9-21-17-13-15(3-6-18(17)23(24)25)22-10-7-20-8-11-22/h1-6,13,20-21H,7-12H2
InChIKeyMJYMQPLZJNMTDN-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.15
Rot. Bonds7

About N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline

N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline (PubChem CID 2894562) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline
PubChem CID2894562
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O3/c19-14-1-4-16(5-2-14)26-12-9-21-17-13-15(3-6-18(17)23(24)25)22-10-7-20-8-11-22/h1-6,13,20-21H,7-12H2
InChIKeyMJYMQPLZJNMTDN-UHFFFAOYSA-N
XLogP3.15
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.15
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

Benzenamine, 2-nitro-N-(2-phenoxyethyl)-5-(1-piperazinyl)-
CID 627240
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-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline
CID 2848518
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
N-[2-(3-methylphenoxy)ethyl]-5-(4-morpholinyl)-2-nitroaniline
CID 2854661
N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-(piperidin-1-yl)aniline
CID 2854974
N-[2-(4-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline
CID 2855175
(5-Chloro-2-nitrophenyl)[2-(4-methoxyphenoxy)ethyl]amine
CID 2855802
2-{4-[4-Nitro-3-(2-m-tolyloxy-ethylamino)-phenyl]-piperazin-1-yl}-ethanol
CID 2866345

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline (CID 2894562) is N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline is O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline?
The InChIKey is MJYMQPLZJNMTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c19-14-1-4-16(5-2-14)26-12-9-21-17-13-15(3-6-18(17)23(24)25)22-10-7-20-8-11-22/h1-6,13,20-21H,7-12H2.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline?
N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline has a molecular weight of 376.84 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline is sourced from PubChem (CID 2894562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).