(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane

C21H26N2O — CID 165078297

IUPAC(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane
SMILESC.CNc1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H22N2O.CH4/c1-21-18-10-4-16(5-11-18)8-14-20(23)15-9-17-6-12-19(13-7-17)22(2)3;/h4-15,21H,1-3H3;1H4/b14-8+,15-9+;
InChIKeyURPDGMNRFPMSMJ-XAYJRMPLSA-N
MW322.45 g/mol
LogP4.73
Rot. Bonds6

About (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane

(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane (PubChem CID 165078297) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane.

Molecular Properties

Compound Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane
PubChem CID165078297
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane
SMILESC.CNc1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H22N2O.CH4/c1-21-18-10-4-16(5-11-18)8-14-20(23)15-9-17-6-12-19(13-7-17)22(2)3;/h4-15,21H,1-3H3;1H4/b14-8+,15-9+;
InChIKeyURPDGMNRFPMSMJ-XAYJRMPLSA-N
XLogP4.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one
CID 52936918
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile
CID 20513546
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(2-hydroxyphenyl)penta-1,4-dien-3-one
CID 52936922
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpenta-1,4-dien-3-one
CID 52937238
(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one
CID 58833440
N-[4-[(1Z,4E)-5-(4-acetamidophenyl)-3-oxopenta-1,4-dienyl]phenyl]acetamide
CID 92840931
1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 747975
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one
CID 102312609
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
(2E,4E)-5-[4-(dimethylamino)phenyl]-N-hydroxypenta-2,4-dienamide
CID 11593830

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane?
The IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane (CID 165078297) is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane.
What is the SMILES notation for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane?
The canonical SMILES for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane is C.CNc1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane?
The InChIKey is URPDGMNRFPMSMJ-XAYJRMPLSA-N. The full InChI is InChI=1S/C20H22N2O.CH4/c1-21-18-10-4-16(5-11-18)8-14-20(23)15-9-17-6-12-19(13-7-17)22(2)3;/h4-15,21H,1-3H3;1H4/b14-8+,15-9+;.
What are the key properties of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane?
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane has a molecular weight of 322.45 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane is sourced from PubChem (CID 165078297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).