4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile

C22H23N5O4 — CID 44580302

IUPAC4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1
InChIInChI=1S/C22H23N5O4/c23-16-17-1-3-18(4-2-17)24-7-9-26(10-8-24)22(28)20-15-19(27(29)30)5-6-21(20)25-11-13-31-14-12-25/h1-6,15H,7-14H2
InChIKeyIYRXOIVMTVJXOS-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.27
Rot. Bonds4

About 4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile

4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 44580302) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
PubChem CID44580302
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1
InChIInChI=1S/C22H23N5O4/c23-16-17-1-3-18(4-2-17)24-7-9-26(10-8-24)22(28)20-15-19(27(29)30)5-6-21(20)25-11-13-31-14-12-25/h1-6,15H,7-14H2
InChIKeyIYRXOIVMTVJXOS-UHFFFAOYSA-N
XLogP2.27
TPSA102.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(3-Fluoro-4-(4-(5-nitro-2-(piperidin-1-yl)benzoyl)piperazin-1-yl)phenyl)ethanone
CID 11465204
N-[2-(4-morpholinylcarbonyl)phenyl]-2-(2-nitrophenyl)acetamide
CID 2211921
1-(3-Fluoro-4-{4-[2-(4-methyl-1-piperazinyl)-5-nitrobenzoyl]-1-piperazinyl}phenyl)-1-propanone
CID 2885266
[2-(Morpholin-4-yl)-5-nitrophenyl](phenyl)methanone
CID 2898037
4-(3-Morpholin-4-yl-4-nitrophenyl)piperazinyl phenyl ketone
CID 2919874
4-[2-Nitro-4-(piperidin-1-ylcarbonyl)phenyl]morpholine
CID 2935629
Morpholin-4-yl[2-(morpholin-4-yl)-5-nitrophenyl]methanone
CID 2920052
4-[3-Nitro-4-(1-piperidinyl)benzoyl]morpholine
CID 2924697
1-Methyl-4-[4-nitro-2-(1-piperidinylcarbonyl)phenyl]piperazine
CID 2935079
N-(2-morpholin-4-ylethyl)-2-[(3-nitrobenzoyl)amino]benzamide
CID 2944373
N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 9304280
2-(4-(2-Morpholino-5-nitrobenzoyl)piperazin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 11156047

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile (CID 44580302) is 4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1.
What is the InChIKey of 4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is IYRXOIVMTVJXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c23-16-17-1-3-18(4-2-17)24-7-9-26(10-8-24)22(28)20-15-19(27(29)30)5-6-21(20)25-11-13-31-14-12-25/h1-6,15H,7-14H2.
What are the key properties of 4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile?
4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 421.46 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 44580302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).