[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methanol

C19H22N2O4 — CID 2728052

IUPAC[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methanol
SMILESCOc1ccccc1C1CCN(c2ccc(CO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H22N2O4/c1-25-19-5-3-2-4-16(19)15-8-10-20(11-9-15)17-7-6-14(13-22)12-18(17)21(23)24/h2-7,12,15,22H,8-11,13H2,1H3
InChIKeyYQJREQCYYPPYRV-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.48
Rot. Bonds5

About [4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methanol

[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methanol (PubChem CID 2728052) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is [4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methanol
PubChem CID2728052
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methanol
SMILESCOc1ccccc1C1CCN(c2ccc(CO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H22N2O4/c1-25-19-5-3-2-4-16(19)15-8-10-20(11-9-15)17-7-6-14(13-22)12-18(17)21(23)24/h2-7,12,15,22H,8-11,13H2,1H3
InChIKeyYQJREQCYYPPYRV-UHFFFAOYSA-N
XLogP3.48
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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 [4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methanol?
The IUPAC name of [4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methanol (CID 2728052) is [4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methanol.
What is the SMILES notation for [4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methanol?
The canonical SMILES for [4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methanol is COc1ccccc1C1CCN(c2ccc(CO)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methanol?
The InChIKey is YQJREQCYYPPYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-25-19-5-3-2-4-16(19)15-8-10-20(11-9-15)17-7-6-14(13-22)12-18(17)21(23)24/h2-7,12,15,22H,8-11,13H2,1H3.
What are the key properties of [4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methanol?
[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methanol has a molecular weight of 342.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methanol is sourced from PubChem (CID 2728052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).