4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile

C22H20N4O2 — CID 27817412

IUPAC4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3cccc4ccccc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H20N4O2/c23-15-17-8-9-21(22(14-17)26(27)28)25-12-10-24(11-13-25)16-19-6-3-5-18-4-1-2-7-20(18)19/h1-9,14H,10-13,16H2
InChIKeyPOKRUOKOOMYRKM-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.94
Rot. Bonds4

About 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile

4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile (PubChem CID 27817412) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile
PubChem CID27817412
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3cccc4ccccc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H20N4O2/c23-15-17-8-9-21(22(14-17)26(27)28)25-12-10-24(11-13-25)16-19-6-3-5-18-4-1-2-7-20(18)19/h1-9,14H,10-13,16H2
InChIKeyPOKRUOKOOMYRKM-UHFFFAOYSA-N
XLogP3.94
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 39772326
4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 29107232
8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline
CID 16608785
1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine
CID 133393177
4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile
CID 29107230
4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 16558707
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile
CID 18207037
N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide
CID 27818192
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile
CID 133478136
8-nitronaphthalene-2-carbonitrile
CID 12060830
2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile
CID 34902193

Frequently Asked Questions

What is the IUPAC name of 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile (CID 27817412) is 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile is N#Cc1ccc(N2CCN(Cc3cccc4ccccc34)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile?
The InChIKey is POKRUOKOOMYRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c23-15-17-8-9-21(22(14-17)26(27)28)25-12-10-24(11-13-25)16-19-6-3-5-18-4-1-2-7-20(18)19/h1-9,14H,10-13,16H2.
What are the key properties of 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile?
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile has a molecular weight of 372.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 27817412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).