2-methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol

C19H23N3O4 — CID 1375657

IUPAC2-methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol
SMILESCOc1cc(CN2CCN(c3ccc(C)cc3)CC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H23N3O4/c1-14-3-5-16(6-4-14)21-9-7-20(8-10-21)13-15-11-17(22(24)25)19(23)18(12-15)26-2/h3-6,11-12,23H,7-10,13H2,1-2H3
InChIKeyIXDVAXNWWNGSIG-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.94
Rot. Bonds5

About 2-methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol

2-methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol (PubChem CID 1375657) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol.

Molecular Properties

Compound Name2-methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol
PubChem CID1375657
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name2-methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol
SMILESCOc1cc(CN2CCN(c3ccc(C)cc3)CC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H23N3O4/c1-14-3-5-16(6-4-14)21-9-7-20(8-10-21)13-15-11-17(22(24)25)19(23)18(12-15)26-2/h3-6,11-12,23H,7-10,13H2,1-2H3
InChIKeyIXDVAXNWWNGSIG-UHFFFAOYSA-N
XLogP2.94
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol?
The IUPAC name of 2-methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol (CID 1375657) is 2-methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol.
What is the SMILES notation for 2-methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol?
The canonical SMILES for 2-methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol is COc1cc(CN2CCN(c3ccc(C)cc3)CC2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol?
The InChIKey is IXDVAXNWWNGSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-14-3-5-16(6-4-14)21-9-7-20(8-10-21)13-15-11-17(22(24)25)19(23)18(12-15)26-2/h3-6,11-12,23H,7-10,13H2,1-2H3.
What are the key properties of 2-methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol?
2-methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol has a molecular weight of 357.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol is sourced from PubChem (CID 1375657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).