1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one

C22H28N2O5 — CID 91423336

IUPAC1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=C(C)C(=O)c2ccc(N(C)C)c(N)c2)c(OC)c(OC)c1OC
InChIInChI=1S/C22H28N2O5/c1-13(19(25)14-8-9-17(24(2)3)16(23)11-14)10-15-12-18(26-4)21(28-6)22(29-7)20(15)27-5/h8-12H,23H2,1-7H3
InChIKeyQYHITYAQKNVCBL-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.66
Rot. Bonds8

About 1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one

1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one (PubChem CID 91423336) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
PubChem CID91423336
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=C(C)C(=O)c2ccc(N(C)C)c(N)c2)c(OC)c(OC)c1OC
InChIInChI=1S/C22H28N2O5/c1-13(19(25)14-8-9-17(24(2)3)16(23)11-14)10-15-12-18(26-4)21(28-6)22(29-7)20(15)27-5/h8-12H,23H2,1-7H3
InChIKeyQYHITYAQKNVCBL-UHFFFAOYSA-N
XLogP3.66
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-4-(dimethylamino)phenyl]-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]pentan-1-one
CID 90704819
(E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 87978470
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
3-[3-(dimethylamino)-4-methoxyphenyl]-2-methyl-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 173208806
2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 91265827
1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one
CID 90906099
1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 91079085
1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 91497538
(E)-1-[3-amino-4-(dimethylamino)phenyl]-2-chloro-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87979705
3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 173208856

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one (CID 91423336) is 1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one is COc1cc(C=C(C)C(=O)c2ccc(N(C)C)c(N)c2)c(OC)c(OC)c1OC.
What is the InChIKey of 1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one?
The InChIKey is QYHITYAQKNVCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-13(19(25)14-8-9-17(24(2)3)16(23)11-14)10-15-12-18(26-4)21(28-6)22(29-7)20(15)27-5/h8-12H,23H2,1-7H3.
What are the key properties of 1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one?
1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one has a molecular weight of 400.48 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 91423336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).