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

C23H30N2O4 — CID 68745878

IUPAC(E)-1-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2N(C)CCN(C)C)c(OC)c1OC
InChIInChI=1S/C23H30N2O4/c1-24(2)15-16-25(3)19-10-8-7-9-18(19)20(26)13-11-17-12-14-21(27-4)23(29-6)22(17)28-5/h7-14H,15-16H2,1-6H3/b13-11+
InChIKeyMHHDKFSUBAFWEK-ACCUITESSA-N
MW398.50 g/mol
LogP3.61
Rot. Bonds10

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

(E)-1-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 68745878) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is (E)-1-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID68745878
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(E)-1-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2N(C)CCN(C)C)c(OC)c1OC
InChIInChI=1S/C23H30N2O4/c1-24(2)15-16-25(3)19-10-8-7-9-18(19)20(26)13-11-17-12-14-21(27-4)23(29-6)22(17)28-5/h7-14H,15-16H2,1-6H3/b13-11+
InChIKeyMHHDKFSUBAFWEK-ACCUITESSA-N
XLogP3.61
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
1-(2-hydroxy-3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71440077
methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate
CID 135290047
1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 123840314
1-(2,4-dichlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54371850
1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 7947000
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600
1-(3-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848649
1-(3-chlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84855155
(E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71454949

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 68745878) is (E)-1-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccccc2N(C)CCN(C)C)c(OC)c1OC.
What is the InChIKey of (E)-1-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is MHHDKFSUBAFWEK-ACCUITESSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-24(2)15-16-25(3)19-10-8-7-9-18(19)20(26)13-11-17-12-14-21(27-4)23(29-6)22(17)28-5/h7-14H,15-16H2,1-6H3/b13-11+.
What are the key properties of (E)-1-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 398.50 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 68745878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).