3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile

C17H21N5O4 — CID 133478994

IUPAC3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCN(C(=O)CN3CCOCC3)CC2)c1
InChIInChI=1S/C17H21N5O4/c18-12-14-1-2-15(22(24)25)16(11-14)20-3-5-21(6-4-20)17(23)13-19-7-9-26-10-8-19/h1-2,11H,3-10,13H2
InChIKeyRPDRHOBYUALYPO-UHFFFAOYSA-N
MW359.39 g/mol
LogP0.45
Rot. Bonds4

About 3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile

3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile (PubChem CID 133478994) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile
PubChem CID133478994
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCN(C(=O)CN3CCOCC3)CC2)c1
InChIInChI=1S/C17H21N5O4/c18-12-14-1-2-15(22(24)25)16(11-14)20-3-5-21(6-4-20)17(23)13-19-7-9-26-10-8-19/h1-2,11H,3-10,13H2
InChIKeyRPDRHOBYUALYPO-UHFFFAOYSA-N
XLogP0.45
TPSA102.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.45
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

4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile
CID 133478631
1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2867505
2-[4-(5-cyano-2-nitrophenyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 133478487
3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile
CID 2968393
2-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764
6-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 134051143
4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894
1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4589175
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 36631485
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid
CID 104712992

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile?
The IUPAC name of 3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile (CID 133478994) is 3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile?
The canonical SMILES for 3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(N2CCN(C(=O)CN3CCOCC3)CC2)c1.
What is the InChIKey of 3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile?
The InChIKey is RPDRHOBYUALYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c18-12-14-1-2-15(22(24)25)16(11-14)20-3-5-21(6-4-20)17(23)13-19-7-9-26-10-8-19/h1-2,11H,3-10,13H2.
What are the key properties of 3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile?
3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile has a molecular weight of 359.39 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile is sourced from PubChem (CID 133478994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).