(4,5-dimethoxy-2-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone

C19H21N3O5 — CID 1116202

IUPAC(4,5-dimethoxy-2-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H21N3O5/c1-26-17-12-15(16(22(24)25)13-18(17)27-2)19(23)21-10-8-20(9-11-21)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
InChIKeyKWBGMKHJLMAMSJ-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.57
Rot. Bonds5

About (4,5-dimethoxy-2-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone

(4,5-dimethoxy-2-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 1116202) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID1116202
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H21N3O5/c1-26-17-12-15(16(22(24)25)13-18(17)27-2)19(23)21-10-8-20(9-11-21)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
InChIKeyKWBGMKHJLMAMSJ-UHFFFAOYSA-N
XLogP2.57
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone (CID 1116202) is (4,5-dimethoxy-2-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone is COc1cc(C(=O)N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is KWBGMKHJLMAMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-26-17-12-15(16(22(24)25)13-18(17)27-2)19(23)21-10-8-20(9-11-21)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone?
(4,5-dimethoxy-2-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 371.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 1116202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).