(E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride

C21H24BrClN2O2 — CID 42632918

IUPAC(E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride
SMILESC[N+]1(Cc2ccc(NC(=O)/C=C/c3cccc(Br)c3)cc2)CCOCC1.[Cl-]
InChIInChI=1S/C21H23BrN2O2.ClH/c1-24(11-13-26-14-12-24)16-18-5-8-20(9-6-18)23-21(25)10-7-17-3-2-4-19(22)15-17;/h2-10,15H,11-14,16H2,1H3;1H/b10-7+;
InChIKeyBPJJNUYVTLBKDX-HCUGZAAXSA-N
MW451.79 g/mol
LogP1.08
Rot. Bonds5

About (E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride

(E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride (PubChem CID 42632918) has the molecular formula C21H24BrClN2O2 and a molecular weight of 451.79 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride
PubChem CID42632918
Molecular FormulaC21H24BrClN2O2
Molecular Weight451.79 g/mol
Exact Mass450.07
IUPAC Name(E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride
SMILESC[N+]1(Cc2ccc(NC(=O)/C=C/c3cccc(Br)c3)cc2)CCOCC1.[Cl-]
InChIInChI=1S/C21H23BrN2O2.ClH/c1-24(11-13-26-14-12-24)16-18-5-8-20(9-6-18)23-21(25)10-7-17-3-2-4-19(22)15-17;/h2-10,15H,11-14,16H2,1H3;1H/b10-7+;
InChIKeyBPJJNUYVTLBKDX-HCUGZAAXSA-N
XLogP1.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.79
LogP ≤ 51.08
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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Related Compounds

N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 74440295
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
(E)-3-(3-bromophenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 16551375
(E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide
CID 87479388
(E)-3-(4-acetamidophenyl)-N-(3-bromophenyl)prop-2-enamide
CID 35437293
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 24635591
3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide
CID 69336688
3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide
CID 173163114
(E)-3-(3-bromophenyl)-N-(3,5-dichlorophenyl)prop-2-enamide
CID 6158871
(E)-3-(3-bromophenyl)-N-(1H-pyrazol-4-yl)prop-2-enamide
CID 43430724
(E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
CID 79039444
(E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 104630601

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride?
The IUPAC name of (E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride (CID 42632918) is (E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride is C[N+]1(Cc2ccc(NC(=O)/C=C/c3cccc(Br)c3)cc2)CCOCC1.[Cl-].
What is the InChIKey of (E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride?
The InChIKey is BPJJNUYVTLBKDX-HCUGZAAXSA-N. The full InChI is InChI=1S/C21H23BrN2O2.ClH/c1-24(11-13-26-14-12-24)16-18-5-8-20(9-6-18)23-21(25)10-7-17-3-2-4-19(22)15-17;/h2-10,15H,11-14,16H2,1H3;1H/b10-7+;.
What are the key properties of (E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride?
(E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride has a molecular weight of 451.79 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride is sourced from PubChem (CID 42632918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).