(E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide

C33H40N2O2 — CID 145199754

IUPAC(E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCNC/C=C/C(=O)N(C)C)cc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C33H40N2O2/c1-6-31(27-16-14-26(15-17-27)25(2)3)33(28-11-8-7-9-12-28)29-18-20-30(21-19-29)37-24-23-34-22-10-13-32(36)35(4)5/h7-21,25,34H,6,22-24H2,1-5H3/b13-10+,33-31-
InChIKeyNYGQXSIRUZVAGD-VPGCLEOWSA-N
MW496.70 g/mol
LogP6.79
Rot. Bonds12

About (E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide

(E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide (PubChem CID 145199754) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide.

Molecular Properties

Compound Name(E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide
PubChem CID145199754
Molecular FormulaC33H40N2O2
Molecular Weight496.70 g/mol
Exact Mass496.31
IUPAC Name(E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCNC/C=C/C(=O)N(C)C)cc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C33H40N2O2/c1-6-31(27-16-14-26(15-17-27)25(2)3)33(28-11-8-7-9-12-28)29-18-20-30(21-19-29)37-24-23-34-22-10-13-32(36)35(4)5/h7-21,25,34H,6,22-24H2,1-5H3/b13-10+,33-31-
InChIKeyNYGQXSIRUZVAGD-VPGCLEOWSA-N
XLogP6.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 56.79
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)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide
CID 145199828
(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
(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
(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
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
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride
CID 67944530
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
(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)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide?
The IUPAC name of (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) is (E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide.
What is the SMILES notation for (E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide?
The canonical SMILES for (E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide is CC/C(=C(\c1ccccc1)c1ccc(OCCNC/C=C/C(=O)N(C)C)cc1)c1ccc(C(C)C)cc1.
What is the InChIKey of (E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide?
The InChIKey is NYGQXSIRUZVAGD-VPGCLEOWSA-N. The full InChI is InChI=1S/C33H40N2O2/c1-6-31(27-16-14-26(15-17-27)25(2)3)33(28-11-8-7-9-12-28)29-18-20-30(21-19-29)37-24-23-34-22-10-13-32(36)35(4)5/h7-21,25,34H,6,22-24H2,1-5H3/b13-10+,33-31-.
What are the key properties of (E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide?
(E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide has a molecular weight of 496.70 g/mol, XLogP of 6.79, 12 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)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide is sourced from PubChem (CID 145199754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).