1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one

C22H21N3O3 — CID 154059909

IUPAC1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one
SMILESCOc1ccc(Nc2ncccc2C=CC(=O)c2ccc(OC)c(N)c2)cc1
InChIInChI=1S/C22H21N3O3/c1-27-18-9-7-17(8-10-18)25-22-15(4-3-13-24-22)5-11-20(26)16-6-12-21(28-2)19(23)14-16/h3-14H,23H2,1-2H3,(H,24,25)
InChIKeyWXYPMAXKZGXKSI-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.32
Rot. Bonds7

About 1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one

1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one (PubChem CID 154059909) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one
PubChem CID154059909
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one
SMILESCOc1ccc(Nc2ncccc2C=CC(=O)c2ccc(OC)c(N)c2)cc1
InChIInChI=1S/C22H21N3O3/c1-27-18-9-7-17(8-10-18)25-22-15(4-3-13-24-22)5-11-20(26)16-6-12-21(28-2)19(23)14-16/h3-14H,23H2,1-2H3,(H,24,25)
InChIKeyWXYPMAXKZGXKSI-UHFFFAOYSA-N
XLogP4.32
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one
CID 123938743
(E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 161400508
3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 154059906
(E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one
CID 118000114
(E)-1-(3-amino-4-methoxyphenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one;(E)-3-(2-anilino-3-pyridinyl)-1-(4-chlorophenyl)prop-2-en-1-one;(E)-1-(3,4-dimethoxyphenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 159180885
(E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one
CID 118000093
1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 154059881
3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 123868019
(E)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118000103
4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid
CID 141346142
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 123976851

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one?
The IUPAC name of 1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one (CID 154059909) is 1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for 1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one?
The canonical SMILES for 1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one is COc1ccc(Nc2ncccc2C=CC(=O)c2ccc(OC)c(N)c2)cc1.
What is the InChIKey of 1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one?
The InChIKey is WXYPMAXKZGXKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-27-18-9-7-17(8-10-18)25-22-15(4-3-13-24-22)5-11-20(26)16-6-12-21(28-2)19(23)14-16/h3-14H,23H2,1-2H3,(H,24,25).
What are the key properties of 1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one?
1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one has a molecular weight of 375.43 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 154059909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).