(E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one

C23H23N3O4 — CID 118000114

IUPAC(E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one
SMILESCOc1cc(Nc2ncccc2/C=C/C(=O)c2ccc(N)cc2)cc(CO)c1CO
InChIInChI=1S/C23H23N3O4/c1-30-22-12-19(11-17(13-27)20(22)14-28)26-23-16(3-2-10-25-23)6-9-21(29)15-4-7-18(24)8-5-15/h2-12,27-28H,13-14,24H2,1H3,(H,25,26)/b9-6+
InChIKeyFAZJUQWDQUAGIU-RMKNXTFCSA-N
MW405.45 g/mol
LogP3.30
Rot. Bonds8

About (E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one

(E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one (PubChem CID 118000114) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one
PubChem CID118000114
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one
SMILESCOc1cc(Nc2ncccc2/C=C/C(=O)c2ccc(N)cc2)cc(CO)c1CO
InChIInChI=1S/C23H23N3O4/c1-30-22-12-19(11-17(13-27)20(22)14-28)26-23-16(3-2-10-25-23)6-9-21(29)15-4-7-18(24)8-5-15/h2-12,27-28H,13-14,24H2,1H3,(H,25,26)/b9-6+
InChIKeyFAZJUQWDQUAGIU-RMKNXTFCSA-N
XLogP3.30
TPSA117.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118000103
3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 123868019
1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 123976851
1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one
CID 123659495
(E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one
CID 118000093
1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one
CID 123938743
1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 154059909
3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 154059906
1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 154059881
(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
(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
4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid
CID 141346142

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one (CID 118000114) is (E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one is COc1cc(Nc2ncccc2/C=C/C(=O)c2ccc(N)cc2)cc(CO)c1CO.
What is the InChIKey of (E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one?
The InChIKey is FAZJUQWDQUAGIU-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-30-22-12-19(11-17(13-27)20(22)14-28)26-23-16(3-2-10-25-23)6-9-21(29)15-4-7-18(24)8-5-15/h2-12,27-28H,13-14,24H2,1H3,(H,25,26)/b9-6+.
What are the key properties of (E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one?
(E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one has a molecular weight of 405.45 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 118000114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).