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

C24H29Cl2N2O2+ — CID 25267736

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

[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium (PubChem CID 25267736) has the molecular formula C24H29Cl2N2O2+ and a molecular weight of 448.41 g/mol. Its IUPAC name is [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium.

Molecular Properties

• Compound Name: [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
• PubChem CID: 25267736
• Molecular Formula: C24H29Cl2N2O2+
• Molecular Weight: 448.41 g/mol
• Exact Mass: 447.16
• IUPAC Name: [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
• SMILES: C[N+](C)(Cc1ccc(CNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1
• InChI: InChI=1S/C24H28Cl2N2O2/c1-28(2,21-11-13-30-14-12-21)17-20-5-3-19(4-6-20)16-27-24(29)10-8-18-7-9-22(25)23(26)15-18/h3-10,15,21H,11-14,16-17H2,1-2H3/p+1/b10-8+
• InChIKey: KPMURJFGVZMWGQ-CSKARUKUSA-O
• XLogP: 5.08
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.41
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?

The IUPAC name of [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium (CID 25267736) is [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium.

What is the SMILES notation for [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?

The canonical SMILES for [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium is C[N+](C)(Cc1ccc(CNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1.

What is the InChIKey of [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?

The InChIKey is KPMURJFGVZMWGQ-CSKARUKUSA-O. The full InChI is InChI=1S/C24H28Cl2N2O2/c1-28(2,21-11-13-30-14-12-21)17-20-5-3-19(4-6-20)16-27-24(29)10-8-18-7-9-22(25)23(26)15-18/h3-10,15,21H,11-14,16-17H2,1-2H3/p+1/b10-8+.

What are the key properties of [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?

[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium has a molecular weight of 448.41 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium is sourced from PubChem (CID 25267736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).