(3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone

C19H21N3O4 — CID 1112871

IUPAC(3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C19H21N3O4/c1-26-17-7-4-6-15(13-17)19(23)21-11-9-20(10-12-21)14-16-5-2-3-8-18(16)22(24)25/h2-8,13H,9-12,14H2,1H3
InChIKeyUXAYPTFJHVQVRI-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.56
Rot. Bonds5

About (3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone

(3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 1112871) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone
PubChem CID1112871
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C19H21N3O4/c1-26-17-7-4-6-15(13-17)19(23)21-11-9-20(10-12-21)14-16-5-2-3-8-18(16)22(24)25/h2-8,13H,9-12,14H2,1H3
InChIKeyUXAYPTFJHVQVRI-UHFFFAOYSA-N
XLogP2.56
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.56
H-Bond Donors ≤ 50
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 (3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone (CID 1112871) is (3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone is COc1cccc(C(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of (3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is UXAYPTFJHVQVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-26-17-7-4-6-15(13-17)19(23)21-11-9-20(10-12-21)14-16-5-2-3-8-18(16)22(24)25/h2-8,13H,9-12,14H2,1H3.
What are the key properties of (3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone?
(3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 355.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 1112871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).