1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine

C24H32ClN9O4 — CID 158268369

IUPAC1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(CCCl)CC2)cc1.[N-]=[N+]=NCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H16ClN3O2.C12H16N6O2/c13-5-6-14-7-9-15(10-8-14)11-1-3-12(4-2-11)16(17)18;13-15-14-5-6-16-7-9-17(10-8-16)11-1-3-12(4-2-11)18(19)20/h1-4H,5-10H2;1-4H,5-10H2
InChIKeyGISRJYWGEOBIAT-UHFFFAOYSA-N
MW546.03 g/mol
LogP3.98
Rot. Bonds9

About 1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine

1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine (PubChem CID 158268369) has the molecular formula C24H32ClN9O4 and a molecular weight of 546.03 g/mol. Its IUPAC name is 1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine
PubChem CID158268369
Molecular FormulaC24H32ClN9O4
Molecular Weight546.03 g/mol
Exact Mass545.23
IUPAC Name1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(CCCl)CC2)cc1.[N-]=[N+]=NCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H16ClN3O2.C12H16N6O2/c13-5-6-14-7-9-15(10-8-14)11-1-3-12(4-2-11)16(17)18;13-15-14-5-6-16-7-9-17(10-8-16)11-1-3-12(4-2-11)18(19)20/h1-4H,5-10H2;1-4H,5-10H2
InChIKeyGISRJYWGEOBIAT-UHFFFAOYSA-N
XLogP3.98
TPSA148.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.03
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 141409024
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
CID 69123468
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid
CID 23171931
1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol
CID 54605664
1-(2,2-diphenylethyl)-4-(4-nitrophenyl)piperazine
CID 2845900

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine (CID 158268369) is 1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(CCCl)CC2)cc1.[N-]=[N+]=NCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine?
The InChIKey is GISRJYWGEOBIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2.C12H16N6O2/c13-5-6-14-7-9-15(10-8-14)11-1-3-12(4-2-11)16(17)18;13-15-14-5-6-16-7-9-17(10-8-16)11-1-3-12(4-2-11)18(19)20/h1-4H,5-10H2;1-4H,5-10H2.
What are the key properties of 1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine?
1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine has a molecular weight of 546.03 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 158268369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).