4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile

C22H25N5O4 — CID 24515543

IUPAC4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOCCNc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N5O4/c1-31-13-8-24-20-7-6-19(14-21(20)27(29)30)22(28)26-11-9-25(10-12-26)16-18-4-2-17(15-23)3-5-18/h2-7,14,24H,8-13,16H2,1H3
InChIKeyWAARBHKZNZSWBM-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.48
Rot. Bonds8

About 4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 24515543) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID24515543
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOCCNc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N5O4/c1-31-13-8-24-20-7-6-19(14-21(20)27(29)30)22(28)26-11-9-25(10-12-26)16-18-4-2-17(15-23)3-5-18/h2-7,14,24H,8-13,16H2,1H3
InChIKeyWAARBHKZNZSWBM-UHFFFAOYSA-N
XLogP2.48
TPSA111.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 41388340
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 55879029
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 55971317
N-cyclopropyl-1-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperidine-4-carboxamide
CID 55904913
1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56521404
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 55355582
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 9489586
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 27053390

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile (CID 24515543) is 4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile is COCCNc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is WAARBHKZNZSWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-31-13-8-24-20-7-6-19(14-21(20)27(29)30)22(28)26-11-9-25(10-12-26)16-18-4-2-17(15-23)3-5-18/h2-7,14,24H,8-13,16H2,1H3.
What are the key properties of 4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 423.47 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 24515543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).