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

C20H22N2O — CID 52936918

IUPAC(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one
SMILESCNc1cccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C20H22N2O/c1-21-18-6-4-5-17(15-18)10-14-20(23)13-9-16-7-11-19(12-8-16)22(2)3/h4-15,21H,1-3H3/b13-9+,14-10+
InChIKeyXJTHBUVLESPZBT-UTLPMFLDSA-N
MW306.41 g/mol
LogP4.09
Rot. Bonds6

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

(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one (PubChem CID 52936918) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one
PubChem CID52936918
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one
SMILESCNc1cccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C20H22N2O/c1-21-18-6-4-5-17(15-18)10-14-20(23)13-9-16-7-11-19(12-8-16)22(2)3/h4-15,21H,1-3H3/b13-9+,14-10+
InChIKeyXJTHBUVLESPZBT-UTLPMFLDSA-N
XLogP4.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.09
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-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane
CID 165078297
N-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-methoxyacetamide
CID 174721053
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(2-hydroxyphenyl)penta-1,4-dien-3-one
CID 52936922
1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 747975
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
N,N-dimethyl-4-[(E)-2-(3-methylphenyl)ethenyl]aniline
CID 6538430
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpenta-1,4-dien-3-one
CID 52937238
3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one
CID 67867669
N-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 78776344
N-[[4-(dimethylamino)phenyl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123854459
1-[4-(dimethylamino)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
CID 54137742

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one (CID 52936918) is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one is CNc1cccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)c1.
What is the InChIKey of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one?
The InChIKey is XJTHBUVLESPZBT-UTLPMFLDSA-N. The full InChI is InChI=1S/C20H22N2O/c1-21-18-6-4-5-17(15-18)10-14-20(23)13-9-16-7-11-19(12-8-16)22(2)3/h4-15,21H,1-3H3/b13-9+,14-10+.
What are the key properties of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one?
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one has a molecular weight of 306.41 g/mol, XLogP of 4.09, 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-[3-(methylamino)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 52936918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).