(E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide

C21H24BrN2O2+ — CID 9481446

IUPAC(E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NCc1ccccc1C[NH+]1CCOCC1
InChIInChI=1S/C21H23BrN2O2/c22-20-8-5-17(6-9-20)7-10-21(25)23-15-18-3-1-2-4-19(18)16-24-11-13-26-14-12-24/h1-10H,11-16H2,(H,23,25)/p+1/b10-7+
InChIKeyMPBHWOBDIRWGRC-JXMROGBWSA-O
MW416.34 g/mol
LogP2.19
Rot. Bonds6

About (E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 9481446) has the molecular formula C21H24BrN2O2+ and a molecular weight of 416.34 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID9481446
Molecular FormulaC21H24BrN2O2+
Molecular Weight416.34 g/mol
Exact Mass415.10
IUPAC Name(E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NCc1ccccc1C[NH+]1CCOCC1
InChIInChI=1S/C21H23BrN2O2/c22-20-8-5-17(6-9-20)7-10-21(25)23-15-18-3-1-2-4-19(18)16-24-11-13-26-14-12-24/h1-10H,11-16H2,(H,23,25)/p+1/b10-7+
InChIKeyMPBHWOBDIRWGRC-JXMROGBWSA-O
XLogP2.19
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 52.19
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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Related Compounds

(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481568
(E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481514
(E)-3-(1,3-benzodioxol-5-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8969012
(E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8968951
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9143426
N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2,2-diphenylacetamide
CID 9209104
2,5-dimethyl-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]benzamide
CID 9481202
(E)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 8969655
4-(methoxymethyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]benzamide
CID 9481322
1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea
CID 8599954
(E)-3-(4-bromophenyl)-N-morpholin-4-ylprop-2-enamide
CID 903165
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide (CID 9481446) is (E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(Br)cc1)NCc1ccccc1C[NH+]1CCOCC1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is MPBHWOBDIRWGRC-JXMROGBWSA-O. The full InChI is InChI=1S/C21H23BrN2O2/c22-20-8-5-17(6-9-20)7-10-21(25)23-15-18-3-1-2-4-19(18)16-24-11-13-26-14-12-24/h1-10H,11-16H2,(H,23,25)/p+1/b10-7+.
What are the key properties of (E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 416.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 9481446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).