1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline

C39H47N11O2 — CID 163650387

IUPAC1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline
SMILESNc1ccc(N2CCN(c3ccccn3)CC2)cc1.O=[N+]([O-])c1ccc(N2CCN(c3ccccn3)CC2)cc1.c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C15H16N4O2.C15H18N4.C9H13N3/c20-19(21)14-6-4-13(5-7-14)17-9-11-18(12-10-17)15-3-1-2-8-16-15;16-13-4-6-14(7-5-13)18-9-11-19(12-10-18)15-3-1-2-8-17-15;1-2-4-11-9(3-1)12-7-5-10-6-8-12/h1-8H,9-12H2;1-8H,9-12,16H2;1-4,10H,5-8H2
InChIKeyILTRZYMXPKECAN-UHFFFAOYSA-N
MW701.88 g/mol
LogP4.80
Rot. Bonds6

About 1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline

1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline (PubChem CID 163650387) has the molecular formula C39H47N11O2 and a molecular weight of 701.88 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline
PubChem CID163650387
Molecular FormulaC39H47N11O2
Molecular Weight701.88 g/mol
Exact Mass701.39
IUPAC Name1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline
SMILESNc1ccc(N2CCN(c3ccccn3)CC2)cc1.O=[N+]([O-])c1ccc(N2CCN(c3ccccn3)CC2)cc1.c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C15H16N4O2.C15H18N4.C9H13N3/c20-19(21)14-6-4-13(5-7-14)17-9-11-18(12-10-17)15-3-1-2-8-16-15;16-13-4-6-14(7-5-13)18-9-11-19(12-10-18)15-3-1-2-8-17-15;1-2-4-11-9(3-1)12-7-5-10-6-8-12/h1-8H,9-12H2;1-8H,9-12,16H2;1-4,10H,5-8H2
InChIKeyILTRZYMXPKECAN-UHFFFAOYSA-N
XLogP4.80
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.88
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
CID 69123468
2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride
CID 158696119
5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde
CID 4903897
1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133352206
N'-(5-nitro-2-pyridinyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 100573733
aniline;1-phenylpiperazine
CID 175572624
2-methoxy-4-(4-pyridin-2-ylpiperazin-1-yl)aniline
CID 63671263
ethane;4-piperazin-1-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine;propane
CID 171069989
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine
CID 159183321
4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23477405
1-(3-nitrophenyl)piperazine
CID 2760216
1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine
CID 66195237

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline?
The IUPAC name of 1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline (CID 163650387) is 1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline.
What is the SMILES notation for 1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline?
The canonical SMILES for 1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline is Nc1ccc(N2CCN(c3ccccn3)CC2)cc1.O=[N+]([O-])c1ccc(N2CCN(c3ccccn3)CC2)cc1.c1ccc(N2CCNCC2)nc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline?
The InChIKey is ILTRZYMXPKECAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2.C15H18N4.C9H13N3/c20-19(21)14-6-4-13(5-7-14)17-9-11-18(12-10-17)15-3-1-2-8-16-15;16-13-4-6-14(7-5-13)18-9-11-19(12-10-18)15-3-1-2-8-17-15;1-2-4-11-9(3-1)12-7-5-10-6-8-12/h1-8H,9-12H2;1-8H,9-12,16H2;1-4,10H,5-8H2.
What are the key properties of 1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline?
1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline has a molecular weight of 701.88 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline is sourced from PubChem (CID 163650387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).