4-[1-(4-chlorophenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-N-methylbenzamide

C24H27ClN3O3+ — CID 178150024

IUPAC4-[1-(4-chlorophenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-N-methylbenzamide
SMILESC=CC(=O)[N+]1=C(C)CN(CC(Oc2ccc(C(=O)NC)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H26ClN3O3/c1-4-23(29)28-14-13-27(15-17(28)2)16-22(18-5-9-20(25)10-6-18)31-21-11-7-19(8-12-21)24(30)26-3/h4-12,22H,1,13-16H2,2-3H3/p+1
InChIKeyYXASDSJPRXZWRH-UHFFFAOYSA-O
MW440.95 g/mol
LogP3.32
Rot. Bonds7

About 4-[1-(4-chlorophenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-N-methylbenzamide

4-[1-(4-chlorophenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-N-methylbenzamide (PubChem CID 178150024) has the molecular formula C24H27ClN3O3+ and a molecular weight of 440.95 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-N-methylbenzamide.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-N-methylbenzamide
PubChem CID178150024
Molecular FormulaC24H27ClN3O3+
Molecular Weight440.95 g/mol
Exact Mass440.17
IUPAC Name4-[1-(4-chlorophenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-N-methylbenzamide
SMILESC=CC(=O)[N+]1=C(C)CN(CC(Oc2ccc(C(=O)NC)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H26ClN3O3/c1-4-23(29)28-14-13-27(15-17(28)2)16-22(18-5-9-20(25)10-6-18)31-21-11-7-19(8-12-21)24(30)26-3/h4-12,22H,1,13-16H2,2-3H3/p+1
InChIKeyYXASDSJPRXZWRH-UHFFFAOYSA-O
XLogP3.32
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid
CID 178149666
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide
CID 178150232
3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide
CID 178149265
5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid
CID 178150289
6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide
CID 178150239
tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178151492
4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide
CID 178149516
4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide
CID 178150511
N-[(2R)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-prop-2-enoxybenzamide
CID 42414912
4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149311
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
CID 178149566
N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
CID 178151284

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-N-methylbenzamide?
The IUPAC name of 4-[1-(4-chlorophenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-N-methylbenzamide (CID 178150024) is 4-[1-(4-chlorophenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-N-methylbenzamide.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-N-methylbenzamide?
The canonical SMILES for 4-[1-(4-chlorophenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-N-methylbenzamide is C=CC(=O)[N+]1=C(C)CN(CC(Oc2ccc(C(=O)NC)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[1-(4-chlorophenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-N-methylbenzamide?
The InChIKey is YXASDSJPRXZWRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26ClN3O3/c1-4-23(29)28-14-13-27(15-17(28)2)16-22(18-5-9-20(25)10-6-18)31-21-11-7-19(8-12-21)24(30)26-3/h4-12,22H,1,13-16H2,2-3H3/p+1.
What are the key properties of 4-[1-(4-chlorophenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-N-methylbenzamide?
4-[1-(4-chlorophenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-N-methylbenzamide has a molecular weight of 440.95 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-N-methylbenzamide is sourced from PubChem (CID 178150024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).