N-[(E)-3-(3-acetylanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide

C25H23N3O5 — CID 5441796

IUPACN-[(E)-3-(3-acetylanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)Nc2cccc(C(C)=O)c2)cc1OC
InChIInChI=1S/C25H23N3O5/c1-16(29)18-7-4-8-20(13-18)27-25(31)21(12-17-6-5-11-26-15-17)28-24(30)19-9-10-22(32-2)23(14-19)33-3/h4-15H,1-3H3,(H,27,31)(H,28,30)/b21-12+
InChIKeyYTYKSGGXHYXALY-CIAFOILYSA-N
MW445.48 g/mol
LogP3.71
Rot. Bonds8

About N-[(E)-3-(3-acetylanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide

N-[(E)-3-(3-acetylanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide (PubChem CID 5441796) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[(E)-3-(3-acetylanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-3-(3-acetylanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
PubChem CID5441796
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC NameN-[(E)-3-(3-acetylanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)Nc2cccc(C(C)=O)c2)cc1OC
InChIInChI=1S/C25H23N3O5/c1-16(29)18-7-4-8-20(13-18)27-25(31)21(12-17-6-5-11-26-15-17)28-24(30)19-9-10-22(32-2)23(14-19)33-3/h4-15H,1-3H3,(H,27,31)(H,28,30)/b21-12+
InChIKeyYTYKSGGXHYXALY-CIAFOILYSA-N
XLogP3.71
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Papaveraldine
CID 96932
4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 2352168
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CID 5442665
N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164614014
N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164628729
3-methoxy-N-(pyridin-3-yl)benzamide
CID 777049
3,4,5-trimethoxy-N-3-pyridylbenzamide
CID 678080
N-(4-{[3-(2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-5-Methoxybenzoyl]amino}phenyl)pyridine-2-Carboxamide
CID 78673835
2-[5-[2-(3-Methoxyphenyl)ethanoylamino]-2-Oxidanyl-Phenyl]pyridine-4-Carboxylic Acid
CID 135567042
(4R)-2-pyridin-3-yl-N-[3-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 10254533
N-(2-chloropyridin-3-yl)-3,4-dimethoxybenzamide
CID 836058
2,3-dimethoxy-N-pyridin-3-ylbenzamide
CID 849210

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(3-acetylanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(E)-3-(3-acetylanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide (CID 5441796) is N-[(E)-3-(3-acetylanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(E)-3-(3-acetylanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(E)-3-(3-acetylanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)Nc2cccc(C(C)=O)c2)cc1OC.
What is the InChIKey of N-[(E)-3-(3-acetylanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide?
The InChIKey is YTYKSGGXHYXALY-CIAFOILYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-16(29)18-7-4-8-20(13-18)27-25(31)21(12-17-6-5-11-26-15-17)28-24(30)19-9-10-22(32-2)23(14-19)33-3/h4-15H,1-3H3,(H,27,31)(H,28,30)/b21-12+.
What are the key properties of N-[(E)-3-(3-acetylanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide?
N-[(E)-3-(3-acetylanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 445.48 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(3-acetylanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 5441796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).