(E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one

C20H23ClN2O — CID 50915181

IUPAC(E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one
SMILESCN(C)CCCNc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O/c1-23(2)15-3-14-22-19-11-7-17(8-12-19)20(24)13-6-16-4-9-18(21)10-5-16/h4-13,22H,3,14-15H2,1-2H3/b13-6+
InChIKeyHRLVAEWMGCCTCG-AWNIVKPZSA-N
MW342.87 g/mol
LogP4.60
Rot. Bonds8

About (E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one (PubChem CID 50915181) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one
PubChem CID50915181
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name(E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one
SMILESCN(C)CCCNc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O/c1-23(2)15-3-14-22-19-11-7-17(8-12-19)20(24)13-6-16-4-9-18(21)10-5-16/h4-13,22H,3,14-15H2,1-2H3/b13-6+
InChIKeyHRLVAEWMGCCTCG-AWNIVKPZSA-N
XLogP4.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 54.60
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'}

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Related Compounds

(E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one
CID 11223603
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 87559291
(E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one
CID 19883685
3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68745012
(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 45028715
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
(Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
CID 10948254
2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 7945660
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
1-(4-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
CID 11176351

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one (CID 50915181) is (E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one is CN(C)CCCNc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one?
The InChIKey is HRLVAEWMGCCTCG-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-23(2)15-3-14-22-19-11-7-17(8-12-19)20(24)13-6-16-4-9-18(21)10-5-16/h4-13,22H,3,14-15H2,1-2H3/b13-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one has a molecular weight of 342.87 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 50915181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).