(4-benzylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone

C19H21N3O3 — CID 777811

IUPAC(4-benzylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3/c1-15-13-17(7-8-18(15)22(24)25)19(23)21-11-9-20(10-12-21)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyRKQFXAGVZZOLIJ-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.86
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone

(4-benzylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone (PubChem CID 777811) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone
PubChem CID777811
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(4-benzylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3/c1-15-13-17(7-8-18(15)22(24)25)19(23)21-11-9-20(10-12-21)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyRKQFXAGVZZOLIJ-UHFFFAOYSA-N
XLogP2.86
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-benzylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone (CID 777811) is (4-benzylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of (4-benzylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is RKQFXAGVZZOLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-15-13-17(7-8-18(15)22(24)25)19(23)21-11-9-20(10-12-21)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
(4-benzylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 339.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 777811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).