2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide

C20H24N4O3 — CID 3212829

IUPAC2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide
SMILESCc1cccc(N2CCN(CC(=O)Nc3ccccc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C20H24N4O3/c1-15-6-5-9-18(16(15)2)23-12-10-22(11-13-23)14-20(25)21-17-7-3-4-8-19(17)24(26)27/h3-9H,10-14H2,1-2H3,(H,21,25)
InChIKeyDHBQTCKLMNDSPK-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.97
Rot. Bonds5

About 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide

2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide (PubChem CID 3212829) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide
PubChem CID3212829
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide
SMILESCc1cccc(N2CCN(CC(=O)Nc3ccccc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C20H24N4O3/c1-15-6-5-9-18(16(15)2)23-12-10-22(11-13-23)14-20(25)21-17-7-3-4-8-19(17)24(26)27/h3-9H,10-14H2,1-2H3,(H,21,25)
InChIKeyDHBQTCKLMNDSPK-UHFFFAOYSA-N
XLogP2.97
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide (CID 3212829) is 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide is Cc1cccc(N2CCN(CC(=O)Nc3ccccc3[N+](=O)[O-])CC2)c1C.
What is the InChIKey of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide?
The InChIKey is DHBQTCKLMNDSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-15-6-5-9-18(16(15)2)23-12-10-22(11-13-23)14-20(25)21-17-7-3-4-8-19(17)24(26)27/h3-9H,10-14H2,1-2H3,(H,21,25).
What are the key properties of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide?
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide has a molecular weight of 368.44 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3212829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).