2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide

C21H23N5O3 — CID 55355582

IUPAC2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N5O3/c1-16-2-7-19(20(12-16)26(28)29)23-21(27)15-25-10-8-24(9-11-25)14-18-5-3-17(13-22)4-6-18/h2-7,12H,8-11,14-15H2,1H3,(H,23,27)
InChIKeyTWOLIBSSEWKAEV-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.53
Rot. Bonds6

About 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide

2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 55355582) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
PubChem CID55355582
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N5O3/c1-16-2-7-19(20(12-16)26(28)29)23-21(27)15-25-10-8-24(9-11-25)14-18-5-3-17(13-22)4-6-18/h2-7,12H,8-11,14-15H2,1H3,(H,23,27)
InChIKeyTWOLIBSSEWKAEV-UHFFFAOYSA-N
XLogP2.53
TPSA102.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 22194967
N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide
CID 78965169
N-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide
CID 46802308
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 27155798
2-[4-(4-hydroxyphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 29325726
2-(4-benzylpiperazin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2978109
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 16959731
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9390252
N-(3-cyanothiophen-2-yl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194992
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010
4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile
CID 24515543
N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 46809826

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide (CID 55355582) is 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide is Cc1ccc(NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide?
The InChIKey is TWOLIBSSEWKAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-16-2-7-19(20(12-16)26(28)29)23-21(27)15-25-10-8-24(9-11-25)14-18-5-3-17(13-22)4-6-18/h2-7,12H,8-11,14-15H2,1H3,(H,23,27).
What are the key properties of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide?
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 393.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 55355582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).