1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one

C22H28N2O3 — CID 68744672

IUPAC1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)C=Cc2ccccc2NCCCN(C)C)c1
InChIInChI=1S/C22H28N2O3/c1-24(2)15-7-14-23-20-9-6-5-8-17(20)10-12-21(25)19-16-18(26-3)11-13-22(19)27-4/h5-6,8-13,16,23H,7,14-15H2,1-4H3
InChIKeyHCJRRNVYAFZFFE-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.96
Rot. Bonds10

About 1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one

1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one (PubChem CID 68744672) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one
PubChem CID68744672
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)C=Cc2ccccc2NCCCN(C)C)c1
InChIInChI=1S/C22H28N2O3/c1-24(2)15-7-14-23-20-9-6-5-8-17(20)10-12-21(25)19-16-18(26-3)11-13-22(19)27-4/h5-6,8-13,16,23H,7,14-15H2,1-4H3
InChIKeyHCJRRNVYAFZFFE-UHFFFAOYSA-N
XLogP3.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68747128
(E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one
CID 10020096
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
N-(2,4-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82084110
(E)-1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7947875
(E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one
CID 5471282
3-(2-hydroxy-4-methoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 70432171
N-(2,5-dimethoxyphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28575908
1-(2,5-dimethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4822632
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one (CID 68744672) is 1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one is COc1ccc(OC)c(C(=O)C=Cc2ccccc2NCCCN(C)C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one?
The InChIKey is HCJRRNVYAFZFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-24(2)15-7-14-23-20-9-6-5-8-17(20)10-12-21(25)19-16-18(26-3)11-13-22(19)27-4/h5-6,8-13,16,23H,7,14-15H2,1-4H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one?
1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 68744672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).