[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium

C23H28FN2O2+ — CID 25268803

IUPAC[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
SMILESC[N+](C)(Cc1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1)C1CCOCC1
InChIInChI=1S/C23H27FN2O2/c1-26(2,22-12-14-28-15-13-22)17-19-6-9-21(10-7-19)25-23(27)11-8-18-4-3-5-20(24)16-18/h3-11,16,22H,12-15,17H2,1-2H3/p+1/b11-8+
InChIKeyCKDJUYZJEQUUGO-DHZHZOJOSA-O
MW383.49 g/mol
LogP4.23
Rot. Bonds6

About [4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium

[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium (PubChem CID 25268803) has the molecular formula C23H28FN2O2+ and a molecular weight of 383.49 g/mol. Its IUPAC name is [4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium.

Molecular Properties

Compound Name[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
PubChem CID25268803
Molecular FormulaC23H28FN2O2+
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
SMILESC[N+](C)(Cc1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1)C1CCOCC1
InChIInChI=1S/C23H27FN2O2/c1-26(2,22-12-14-28-15-13-22)17-19-6-9-21(10-7-19)25-23(27)11-8-18-4-3-5-20(24)16-18/h3-11,16,22H,12-15,17H2,1-2H3/p+1/b11-8+
InChIKeyCKDJUYZJEQUUGO-DHZHZOJOSA-O
XLogP4.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
The IUPAC name of [4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium (CID 25268803) is [4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium.
What is the SMILES notation for [4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
The canonical SMILES for [4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium is C[N+](C)(Cc1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1)C1CCOCC1.
What is the InChIKey of [4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
The InChIKey is CKDJUYZJEQUUGO-DHZHZOJOSA-O. The full InChI is InChI=1S/C23H27FN2O2/c1-26(2,22-12-14-28-15-13-22)17-19-6-9-21(10-7-19)25-23(27)11-8-18-4-3-5-20(24)16-18/h3-11,16,22H,12-15,17H2,1-2H3/p+1/b11-8+.
What are the key properties of [4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium has a molecular weight of 383.49 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium is sourced from PubChem (CID 25268803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).