N-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide

C20H22BrN3O3 — CID 71869661

IUPACN-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide
SMILESCCN(Cc1cc(Br)ccc1O)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C
InChIInChI=1S/C20H22BrN3O3/c1-4-24(11-14-9-15(21)5-7-18(14)25)19(26)8-6-16-12(2)17(10-22)20(27)23-13(16)3/h5,7,9,25H,4,6,8,11H2,1-3H3,(H,23,27)
InChIKeyAWURAQOVQLIBSI-UHFFFAOYSA-N
MW432.32 g/mol
LogP3.31
Rot. Bonds6

About N-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide

N-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide (PubChem CID 71869661) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide
PubChem CID71869661
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC NameN-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide
SMILESCCN(Cc1cc(Br)ccc1O)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C
InChIInChI=1S/C20H22BrN3O3/c1-4-24(11-14-9-15(21)5-7-18(14)25)19(26)8-6-16-12(2)17(10-22)20(27)23-13(16)3/h5,7,9,25H,4,6,8,11H2,1-3H3,(H,23,27)
InChIKeyAWURAQOVQLIBSI-UHFFFAOYSA-N
XLogP3.31
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-(5-Bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile
CID 1235170
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CID 547207
(E)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 24996708
4-(2-bromophenyl)-6-(2-hydroxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 10429009
5-bromo-2-hydroxy-N-(2-methylpropyl)benzamide
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5-bromo-N-[6-[(5-bromo-2-hydroxybenzoyl)amino]hexyl]-2-hydroxybenzamide
CID 44274576
6-(3-bromophenyl)-4-(2-hydroxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 44817493
1-[3-[1-(5-Bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one
CID 75454200
(2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 150226824
5-acetyl-4-(5-bromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-2(1H)-pyrimidinone
CID 2837415
5-bromo-2-hydroxy-N-[2-(propylamino)ethyl]benzamide
CID 104872618
5-bromo-N-[(2R)-2-(ethylamino)propyl]-2-hydroxybenzamide
CID 120653917

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide?
The IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide (CID 71869661) is N-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide?
The canonical SMILES for N-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide is CCN(Cc1cc(Br)ccc1O)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C.
What is the InChIKey of N-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide?
The InChIKey is AWURAQOVQLIBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-4-24(11-14-9-15(21)5-7-18(14)25)19(26)8-6-16-12(2)17(10-22)20(27)23-13(16)3/h5,7,9,25H,4,6,8,11H2,1-3H3,(H,23,27).
What are the key properties of N-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide?
N-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide has a molecular weight of 432.32 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide is sourced from PubChem (CID 71869661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).