3-[4-(dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C20H24N2O4 — CID 6620854

IUPAC3-[4-(dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C=CNc2ccc(N(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C20H24N2O4/c1-22(2)16-8-6-15(7-9-16)21-11-10-17(23)14-12-18(24-3)20(26-5)19(13-14)25-4/h6-13,21H,1-5H3
InChIKeyDGOUDDQBNXEFPP-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.59
Rot. Bonds8

About 3-[4-(dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

3-[4-(dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 6620854) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-[4-(dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID6620854
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name3-[4-(dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C=CNc2ccc(N(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C20H24N2O4/c1-22(2)16-8-6-15(7-9-16)21-11-10-17(23)14-12-18(24-3)20(26-5)19(13-14)25-4/h6-13,21H,1-5H3
InChIKeyDGOUDDQBNXEFPP-UHFFFAOYSA-N
XLogP3.59
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[4-(dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 6620854) is 3-[4-(dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[4-(dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)C=CNc2ccc(N(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of 3-[4-(dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is DGOUDDQBNXEFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-22(2)16-8-6-15(7-9-16)21-11-10-17(23)14-12-18(24-3)20(26-5)19(13-14)25-4/h6-13,21H,1-5H3.
What are the key properties of 3-[4-(dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
3-[4-(dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 356.42 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6620854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).