2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol

C18H22N4O2 — CID 162651953

IUPAC2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol
SMILESCc1cc(/C=N/O)c(O)c(CN2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C18H22N4O2/c1-14-10-15(12-20-24)18(23)16(11-14)13-21-6-8-22(9-7-21)17-2-4-19-5-3-17/h2-5,10-12,23-24H,6-9,13H2,1H3/b20-12+
InChIKeyYTRWDALSIVPPCW-UDWIEESQSA-N
MW326.40 g/mol
LogP2.23
Rot. Bonds4

About 2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol

2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol (PubChem CID 162651953) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol
PubChem CID162651953
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol
SMILESCc1cc(/C=N/O)c(O)c(CN2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C18H22N4O2/c1-14-10-15(12-20-24)18(23)16(11-14)13-21-6-8-22(9-7-21)17-2-4-19-5-3-17/h2-5,10-12,23-24H,6-9,13H2,1H3/b20-12+
InChIKeyYTRWDALSIVPPCW-UDWIEESQSA-N
XLogP2.23
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol (CID 162651953) is 2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol is Cc1cc(/C=N/O)c(O)c(CN2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of 2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol?
The InChIKey is YTRWDALSIVPPCW-UDWIEESQSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-14-10-15(12-20-24)18(23)16(11-14)13-21-6-8-22(9-7-21)17-2-4-19-5-3-17/h2-5,10-12,23-24H,6-9,13H2,1H3/b20-12+.
What are the key properties of 2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol?
2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol has a molecular weight of 326.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 162651953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).