3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile

C20H22N4O4 — CID 133478136

IUPAC3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile
SMILESCOc1ccc(OC)c(CN2CCN(c3cc(C#N)ccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C20H22N4O4/c1-27-17-4-6-20(28-2)16(12-17)14-22-7-9-23(10-8-22)19-11-15(13-21)3-5-18(19)24(25)26/h3-6,11-12H,7-10,14H2,1-2H3
InChIKeyCDHDAFYCJDWEMN-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.81
Rot. Bonds6

About 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile

3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile (PubChem CID 133478136) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile
PubChem CID133478136
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile
SMILESCOc1ccc(OC)c(CN2CCN(c3cc(C#N)ccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C20H22N4O4/c1-27-17-4-6-20(28-2)16(12-17)14-22-7-9-23(10-8-22)19-11-15(13-21)3-5-18(19)24(25)26/h3-6,11-12H,7-10,14H2,1-2H3
InChIKeyCDHDAFYCJDWEMN-UHFFFAOYSA-N
XLogP2.81
TPSA91.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate
CID 25344150
4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile
CID 31664197
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721
4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile
CID 133478681
4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile
CID 133478631
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 37350895
4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile
CID 27817412
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile?
The IUPAC name of 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile (CID 133478136) is 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile?
The canonical SMILES for 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile is COc1ccc(OC)c(CN2CCN(c3cc(C#N)ccc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile?
The InChIKey is CDHDAFYCJDWEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-27-17-4-6-20(28-2)16(12-17)14-22-7-9-23(10-8-22)19-11-15(13-21)3-5-18(19)24(25)26/h3-6,11-12H,7-10,14H2,1-2H3.
What are the key properties of 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile?
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile has a molecular weight of 382.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile is sourced from PubChem (CID 133478136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).