2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline

C16H19N5O2 — CID 2771422

IUPAC2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1cccnc1
InChIInChI=1S/C16H19N5O2/c22-21(23)16-4-3-14(20-8-6-17-7-9-20)10-15(16)19-12-13-2-1-5-18-11-13/h1-5,10-11,17,19H,6-9,12H2
InChIKeyUNFZPHVBNJIVHW-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.01
Rot. Bonds5

About 2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline

2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline (PubChem CID 2771422) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline
PubChem CID2771422
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1cccnc1
InChIInChI=1S/C16H19N5O2/c22-21(23)16-4-3-14(20-8-6-17-7-9-20)10-15(16)19-12-13-2-1-5-18-11-13/h1-5,10-11,17,19H,6-9,12H2
InChIKeyUNFZPHVBNJIVHW-UHFFFAOYSA-N
XLogP2.01
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Pyridinium, 1-(2,4-dinitrophenyl)-, chloride (1:1)
CID 77850
1-(4-Nitrophenyl)-4-(4-pyridinylmethyl)piperazine
CID 2845539
5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-nitrophenyl)pyridin-3-amine
CID 145960262
4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline
CID 155536174
2,4-dinitro-N-[(E)-1-pyridin-3-ylethylideneamino]aniline
CID 9583275
8-(3,5-Dimethylpiperazin-1-yl)-5-nitroquinoline
CID 2729734
N-(3-nitropyridin-4-yl)benzene-1,2-diamine
CID 3631689
5-Nitro-8-piperazin-1-ylquinoline
CID 2829613
[4-[4-Nitro-3-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone
CID 2942941
N-(5-(4-methylpiperazin-1-yl)-2-nitrophenyl)-1H-pyrrol-1-amine
CID 11630824
N-(3-Pyridyl)picrylamine
CID 3719952
1-[(2-Nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 2902952

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline (CID 2771422) is 2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline is O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1cccnc1.
What is the InChIKey of 2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is UNFZPHVBNJIVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c22-21(23)16-4-3-14(20-8-6-17-7-9-20)10-15(16)19-12-13-2-1-5-18-11-13/h1-5,10-11,17,19H,6-9,12H2.
What are the key properties of 2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline?
2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 313.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 2771422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).