4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine

C24H28N4O3 — CID 70104966

IUPAC4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine
SMILESCN(C)/C=C(/C(=O)c1ccc(C#N)cc1)c1ccc(C#N)cc1.COC(OC)N(C)C
InChIInChI=1S/C19H15N3O.C5H13NO2/c1-22(2)13-18(16-7-3-14(11-20)4-8-16)19(23)17-9-5-15(12-21)6-10-17;1-6(2)5(7-3)8-4/h3-10,13H,1-2H3;5H,1-4H3/b18-13+;
InChIKeyVPICPUOFVJWTMS-PUBYZPQMSA-N
MW420.51 g/mol
LogP3.34
Rot. Bonds7

About 4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine

4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine (PubChem CID 70104966) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine.

Molecular Properties

Compound Name4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine
PubChem CID70104966
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine
SMILESCN(C)/C=C(/C(=O)c1ccc(C#N)cc1)c1ccc(C#N)cc1.COC(OC)N(C)C
InChIInChI=1S/C19H15N3O.C5H13NO2/c1-22(2)13-18(16-7-3-14(11-20)4-8-16)19(23)17-9-5-15(12-21)6-10-17;1-6(2)5(7-3)8-4/h3-10,13H,1-2H3;5H,1-4H3/b18-13+;
InChIKeyVPICPUOFVJWTMS-PUBYZPQMSA-N
XLogP3.34
TPSA89.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-1,2-bis(4-methylphenyl)prop-2-en-1-one
CID 57169439
4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile
CID 57095726
(E)-3-(dimethylamino)-2-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 15729872
4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride
CID 173373217
(Z)-2-(4-chlorophenyl)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 58772861
(Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one
CID 13091149
[(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate
CID 154722815
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67019924
ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate
CID 125499734
methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate
CID 68807753
4-[(E)-1-(dimethylamino)prop-1-enyl]benzonitrile
CID 134569639
(E)-2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 22317021

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine?
The IUPAC name of 4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine (CID 70104966) is 4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine.
What is the SMILES notation for 4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine?
The canonical SMILES for 4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine is CN(C)/C=C(/C(=O)c1ccc(C#N)cc1)c1ccc(C#N)cc1.COC(OC)N(C)C.
What is the InChIKey of 4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine?
The InChIKey is VPICPUOFVJWTMS-PUBYZPQMSA-N. The full InChI is InChI=1S/C19H15N3O.C5H13NO2/c1-22(2)13-18(16-7-3-14(11-20)4-8-16)19(23)17-9-5-15(12-21)6-10-17;1-6(2)5(7-3)8-4/h3-10,13H,1-2H3;5H,1-4H3/b18-13+;.
What are the key properties of 4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine?
4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine has a molecular weight of 420.51 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine is sourced from PubChem (CID 70104966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).