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

C23H27Cl2N2O2+ — CID 143173977

IUPAC[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-methyl-(oxan-4-yl)azanium
SMILESC[NH+](Cc1ccc(CNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1
InChIInChI=1S/C23H26Cl2N2O2/c1-27(20-10-12-29-13-11-20)16-19-4-2-18(3-5-19)15-26-23(28)9-7-17-6-8-21(24)22(25)14-17/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,28)/p+1/b9-7+
InChIKeyAJXWMXJQHKBACJ-VQHVLOKHSA-O
MW434.39 g/mol
LogP3.52
Rot. Bonds7

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

[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-methyl-(oxan-4-yl)azanium (PubChem CID 143173977) has the molecular formula C23H27Cl2N2O2+ and a molecular weight of 434.39 g/mol. Its IUPAC name is [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-methyl-(oxan-4-yl)azanium.

Molecular Properties

Compound Name[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-methyl-(oxan-4-yl)azanium
PubChem CID143173977
Molecular FormulaC23H27Cl2N2O2+
Molecular Weight434.39 g/mol
Exact Mass433.14
IUPAC Name[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-methyl-(oxan-4-yl)azanium
SMILESC[NH+](Cc1ccc(CNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1
InChIInChI=1S/C23H26Cl2N2O2/c1-27(20-10-12-29-13-11-20)16-19-4-2-18(3-5-19)15-26-23(28)9-7-17-6-8-21(24)22(25)14-17/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,28)/p+1/b9-7+
InChIKeyAJXWMXJQHKBACJ-VQHVLOKHSA-O
XLogP3.52
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-methyl-(oxan-4-yl)azanium?
The IUPAC name of [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-methyl-(oxan-4-yl)azanium (CID 143173977) is [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-methyl-(oxan-4-yl)azanium.
What is the SMILES notation for [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-methyl-(oxan-4-yl)azanium?
The canonical SMILES for [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-methyl-(oxan-4-yl)azanium is C[NH+](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-methyl-(oxan-4-yl)azanium?
The InChIKey is AJXWMXJQHKBACJ-VQHVLOKHSA-O. The full InChI is InChI=1S/C23H26Cl2N2O2/c1-27(20-10-12-29-13-11-20)16-19-4-2-18(3-5-19)15-26-23(28)9-7-17-6-8-21(24)22(25)14-17/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,28)/p+1/b9-7+.
What are the key properties of [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-methyl-(oxan-4-yl)azanium?
[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-methyl-(oxan-4-yl)azanium has a molecular weight of 434.39 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 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-methyl-(oxan-4-yl)azanium is sourced from PubChem (CID 143173977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).