(E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide

C31H36N2O2 — CID 145199828

IUPAC(E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCNC/C=C/C(=O)N(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C31H36N2O2/c1-5-29(25-15-13-24(2)14-16-25)31(26-10-7-6-8-11-26)27-17-19-28(20-18-27)35-23-22-32-21-9-12-30(34)33(3)4/h6-20,32H,5,21-23H2,1-4H3/b12-9+,31-29-
InChIKeyRDMYDPZUEAZWAS-PXYOHBDFSA-N
MW468.64 g/mol
LogP5.98
Rot. Bonds11

About (E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide

(E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide (PubChem CID 145199828) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide.

Molecular Properties

Compound Name(E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide
PubChem CID145199828
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC Name(E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCNC/C=C/C(=O)N(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C31H36N2O2/c1-5-29(25-15-13-24(2)14-16-25)31(26-10-7-6-8-11-26)27-17-19-28(20-18-27)35-23-22-32-21-9-12-30(34)33(3)4/h6-20,32H,5,21-23H2,1-4H3/b12-9+,31-29-
InChIKeyRDMYDPZUEAZWAS-PXYOHBDFSA-N
XLogP5.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide
CID 145199754
(E)-4-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
CID 154956781
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
(E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
CID 145199935
N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylformamide
CID 57485486
N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]formamide
CID 176680471
2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen
CID 145199948
3-[(Z)-1-[4-[2-(ethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 13106546
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
(E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide
CID 134519361
(Z)-N-[2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-6,9-dioxodec-7-enamide;molecular hydrogen
CID 142048063

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide?
The IUPAC name of (E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide (CID 145199828) is (E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide.
What is the SMILES notation for (E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide?
The canonical SMILES for (E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide is CC/C(=C(\c1ccccc1)c1ccc(OCCNC/C=C/C(=O)N(C)C)cc1)c1ccc(C)cc1.
What is the InChIKey of (E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide?
The InChIKey is RDMYDPZUEAZWAS-PXYOHBDFSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-5-29(25-15-13-24(2)14-16-25)31(26-10-7-6-8-11-26)27-17-19-28(20-18-27)35-23-22-32-21-9-12-30(34)33(3)4/h6-20,32H,5,21-23H2,1-4H3/b12-9+,31-29-.
What are the key properties of (E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide?
(E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide has a molecular weight of 468.64 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide is sourced from PubChem (CID 145199828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).