1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one

C21H19N3O2 — CID 123938743

IUPAC1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cccnc2Nc2ccccc2)cc1N
InChIInChI=1S/C21H19N3O2/c1-26-20-12-10-16(14-18(20)22)19(25)11-9-15-6-5-13-23-21(15)24-17-7-3-2-4-8-17/h2-14H,22H2,1H3,(H,23,24)
InChIKeyDNWBPRQRSJEASU-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.31
Rot. Bonds6

About 1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one

1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one (PubChem CID 123938743) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one
PubChem CID123938743
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cccnc2Nc2ccccc2)cc1N
InChIInChI=1S/C21H19N3O2/c1-26-20-12-10-16(14-18(20)22)19(25)11-9-15-6-5-13-23-21(15)24-17-7-3-2-4-8-17/h2-14H,22H2,1H3,(H,23,24)
InChIKeyDNWBPRQRSJEASU-UHFFFAOYSA-N
XLogP4.31
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 154059909
(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
1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 154059881
3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 154059906
4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid
CID 141346142
(E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one
CID 118000114
(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-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 123868019
(E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one
CID 118000093
(E)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118000103
(E)-1-(3,4-dimethoxyphenyl)-3-(2-phenylphenyl)prop-2-en-1-one
CID 175745581
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-anilino-3-pyridinyl)prop-2-en-1-one?
The IUPAC name of 1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one (CID 123938743) is 1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2cccnc2Nc2ccccc2)cc1N.
What is the InChIKey of 1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one?
The InChIKey is DNWBPRQRSJEASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-26-20-12-10-16(14-18(20)22)19(25)11-9-15-6-5-13-23-21(15)24-17-7-3-2-4-8-17/h2-14H,22H2,1H3,(H,23,24).
What are the key properties of 1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one?
1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one has a molecular weight of 345.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 123938743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).