N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)prop-1-en-2-yl]-2,2-dimethylpropanamide

C20H23N3O3 — CID 18860128

IUPACN-[(E)-1-(2-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)prop-1-en-2-yl]-2,2-dimethylpropanamide
SMILESCOc1ccccc1/C=C(/NC(=O)C(C)(C)C)C(=O)Nc1ccccn1
InChIInChI=1S/C20H23N3O3/c1-20(2,3)19(25)22-15(13-14-9-5-6-10-16(14)26-4)18(24)23-17-11-7-8-12-21-17/h5-13H,1-4H3,(H,22,25)(H,21,23,24)/b15-13+
InChIKeyQITBVBQOQZBTPC-FYWRMAATSA-N
MW353.42 g/mol
LogP3.23
Rot. Bonds5

About N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)prop-1-en-2-yl]-2,2-dimethylpropanamide

N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)prop-1-en-2-yl]-2,2-dimethylpropanamide (PubChem CID 18860128) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)prop-1-en-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(E)-1-(2-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)prop-1-en-2-yl]-2,2-dimethylpropanamide
PubChem CID18860128
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC NameN-[(E)-1-(2-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)prop-1-en-2-yl]-2,2-dimethylpropanamide
SMILESCOc1ccccc1/C=C(/NC(=O)C(C)(C)C)C(=O)Nc1ccccn1
InChIInChI=1S/C20H23N3O3/c1-20(2,3)19(25)22-15(13-14-9-5-6-10-16(14)26-4)18(24)23-17-11-7-8-12-21-17/h5-13H,1-4H3,(H,22,25)(H,21,23,24)/b15-13+
InChIKeyQITBVBQOQZBTPC-FYWRMAATSA-N
XLogP3.23
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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US9902722, Example 7
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4-ethoxy-N-(4-methylpyridin-2-yl)benzamide
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4-methoxy-N-[(4-methylpyridin-2-yl)carbamoyl]benzamide
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CID 137642944
N-[4-[4-[(2S)-2-amino-4-methylpentoxy]phenyl]-2-pyridinyl]acetamide
CID 168286154

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)prop-1-en-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)prop-1-en-2-yl]-2,2-dimethylpropanamide (CID 18860128) is N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)prop-1-en-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)prop-1-en-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)prop-1-en-2-yl]-2,2-dimethylpropanamide is COc1ccccc1/C=C(/NC(=O)C(C)(C)C)C(=O)Nc1ccccn1.
What is the InChIKey of N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)prop-1-en-2-yl]-2,2-dimethylpropanamide?
The InChIKey is QITBVBQOQZBTPC-FYWRMAATSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-20(2,3)19(25)22-15(13-14-9-5-6-10-16(14)26-4)18(24)23-17-11-7-8-12-21-17/h5-13H,1-4H3,(H,22,25)(H,21,23,24)/b15-13+.
What are the key properties of N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)prop-1-en-2-yl]-2,2-dimethylpropanamide?
N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)prop-1-en-2-yl]-2,2-dimethylpropanamide has a molecular weight of 353.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)prop-1-en-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 18860128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).