3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

C20H23ClN2O4 — CID 173218499

IUPAC3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C(Cl)=Cc2ccc(N)c(N(C)C)c2)c(OC)c1OC
InChIInChI=1S/C20H23ClN2O4/c1-23(2)16-11-12(6-8-15(16)22)10-14(21)18(24)13-7-9-17(25-3)20(27-5)19(13)26-4/h6-11H,22H2,1-5H3
InChIKeyBUQANYRAZRKZJQ-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.82
Rot. Bonds7

About 3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 173218499) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is 3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID173218499
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C(Cl)=Cc2ccc(N)c(N(C)C)c2)c(OC)c1OC
InChIInChI=1S/C20H23ClN2O4/c1-23(2)16-11-12(6-8-15(16)22)10-14(21)18(24)13-7-9-17(25-3)20(27-5)19(13)26-4/h6-11H,22H2,1-5H3
InChIKeyBUQANYRAZRKZJQ-UHFFFAOYSA-N
XLogP3.82
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 173226549
2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 173226487
3-[3-(dimethylamino)-4-methoxyphenyl]-2-methyl-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 173208806
3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 173208401
1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 91079085
(Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 14256100
3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 173208856
(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978849
3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 161398209
1-[4-amino-3-(dimethylamino)phenyl]-3-methyl-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one
CID 91124138
1-[4-amino-3-(dimethylamino)phenyl]-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]pentan-1-one
CID 90711635
(E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 87980124

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 173218499) is 3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C(Cl)=Cc2ccc(N)c(N(C)C)c2)c(OC)c1OC.
What is the InChIKey of 3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is BUQANYRAZRKZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-23(2)16-11-12(6-8-15(16)22)10-14(21)18(24)13-7-9-17(25-3)20(27-5)19(13)26-4/h6-11H,22H2,1-5H3.
What are the key properties of 3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 390.87 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 173218499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).