(E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one

C22H28N2O3 — CID 68747128

IUPAC(E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2N(C)CCN(C)C)c(OC)c1
InChIInChI=1S/C22H28N2O3/c1-23(2)14-15-24(3)20-9-7-6-8-17(20)10-13-21(25)19-12-11-18(26-4)16-22(19)27-5/h6-13,16H,14-15H2,1-5H3/b13-10+
InChIKeyIKFZYMHKUHKXOK-JLHYYAGUSA-N
MW368.48 g/mol
LogP3.60
Rot. Bonds9

About (E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one

(E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one (PubChem CID 68747128) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
PubChem CID68747128
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2N(C)CCN(C)C)c(OC)c1
InChIInChI=1S/C22H28N2O3/c1-23(2)14-15-24(3)20-9-7-6-8-17(20)10-13-21(25)19-12-11-18(26-4)16-22(19)27-5/h6-13,16H,14-15H2,1-5H3/b13-10+
InChIKeyIKFZYMHKUHKXOK-JLHYYAGUSA-N
XLogP3.60
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 68745878
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
3-[2-(difluoromethoxy)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4796085
1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one
CID 68744672
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
1-(2,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 69051242
(E)-3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448321
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
[2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 3526792
1-(2,4-dimethoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826677
3-(5-bromo-2-methoxyphenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 3616856

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one (CID 68747128) is (E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccccc2N(C)CCN(C)C)c(OC)c1.
What is the InChIKey of (E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The InChIKey is IKFZYMHKUHKXOK-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-23(2)14-15-24(3)20-9-7-6-8-17(20)10-13-21(25)19-12-11-18(26-4)16-22(19)27-5/h6-13,16H,14-15H2,1-5H3/b13-10+.
What are the key properties of (E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
(E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 68747128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).