(E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine

C24H27BrN2O2 — CID 18434220

IUPAC(E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
SMILESC=CCO/N=C(\c1ccc(Br)cc1)c1ccc(OC/C=C/CN(C)CC=C)cc1
InChIInChI=1S/C24H27BrN2O2/c1-4-16-27(3)17-6-7-19-28-23-14-10-21(11-15-23)24(26-29-18-5-2)20-8-12-22(25)13-9-20/h4-15H,1-2,16-19H2,3H3/b7-6+,26-24+
InChIKeySLCRCPFBJDUCIC-BUFNDLNFSA-N
MW455.40 g/mol
LogP5.46
Rot. Bonds12

About (E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine

(E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine (PubChem CID 18434220) has the molecular formula C24H27BrN2O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is (E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
PubChem CID18434220
Molecular FormulaC24H27BrN2O2
Molecular Weight455.40 g/mol
Exact Mass454.13
IUPAC Name(E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
SMILESC=CCO/N=C(\c1ccc(Br)cc1)c1ccc(OC/C=C/CN(C)CC=C)cc1
InChIInChI=1S/C24H27BrN2O2/c1-4-16-27(3)17-6-7-19-28-23-14-10-21(11-15-23)24(26-29-18-5-2)20-8-12-22(25)13-9-20/h4-15H,1-2,16-19H2,3H3/b7-6+,26-24+
InChIKeySLCRCPFBJDUCIC-BUFNDLNFSA-N
XLogP5.46
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol
CID 70166224
(1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol
CID 70166225
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone
CID 54072976
4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
CID 139966326
(4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone
CID 73444840
(4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide
CID 70263560
[3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone
CID 68737945
(E)-4-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
CID 67598617
2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one
CID 173332502
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
CID 19043715
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone;hydrobromide
CID 19043714
1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol
CID 18434227

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine?
The IUPAC name of (E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine (CID 18434220) is (E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine.
What is the SMILES notation for (E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine?
The canonical SMILES for (E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine is C=CCO/N=C(\c1ccc(Br)cc1)c1ccc(OC/C=C/CN(C)CC=C)cc1.
What is the InChIKey of (E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine?
The InChIKey is SLCRCPFBJDUCIC-BUFNDLNFSA-N. The full InChI is InChI=1S/C24H27BrN2O2/c1-4-16-27(3)17-6-7-19-28-23-14-10-21(11-15-23)24(26-29-18-5-2)20-8-12-22(25)13-9-20/h4-15H,1-2,16-19H2,3H3/b7-6+,26-24+.
What are the key properties of (E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine?
(E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine has a molecular weight of 455.40 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine is sourced from PubChem (CID 18434220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).